REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1pvl_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQHITPVSEK KVDDKITLYK TTATSDSDKL KISQILTFNF IKDKSYDKDT DATA SEQUENCE LILKAAGNIY SGYTKPNPKD TISSQFYWGS KYNISINSDS NDSVNVVDYA DATA SEQUENCE PKNQNEEFQV QQTVGYSYGG DINISNGLSG GGXXXKSFSE TINYKQESYR DATA SEQUENCE TSLDKRTNFK KIGWDVEAHK IMNNGWGPYG RDSYHSTYGN EMFLGSRQSN DATA SEQUENCE LNAGQNFLEY HKMPVLSRGN FNPEFIGVLS RKQNAAKKSK ITVTYQREMD DATA SEQUENCE RYTNFWNQLH WIGNNYKDEN RATHTSIYEV DWENHTVKLI DTQSKEKNPM DATA SEQUENCE S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.626 177.584 0.069 0.000 1.274 1 A CA 0.000 52.061 52.037 0.040 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 Q N 0.955 120.812 119.800 0.094 0.000 2.377 2 Q HA 0.770 5.110 4.340 0.001 0.000 0.279 2 Q C -1.505 174.608 176.000 0.189 0.000 1.049 2 Q CA -0.813 55.068 55.803 0.129 0.000 0.825 2 Q CB 2.280 31.074 28.738 0.094 0.000 1.401 2 Q HN 1.056 nan 8.270 nan 0.000 0.404 3 H N 1.917 121.037 119.070 0.083 0.000 3.079 3 H HA 0.549 5.105 4.556 0.001 0.000 0.356 3 H C -1.849 173.536 175.328 0.095 0.000 1.221 3 H CA -0.580 55.511 56.048 0.072 0.000 1.185 3 H CB 1.721 31.514 29.762 0.052 0.000 1.882 3 H HN 0.796 nan 8.280 nan 0.000 0.543 4 I N 3.603 123.849 120.570 -0.541 0.000 2.512 4 I HA 0.108 4.279 4.170 0.001 0.000 0.287 4 I C 0.410 176.287 176.117 -0.401 0.000 1.069 4 I CA -0.730 60.413 61.300 -0.262 0.000 1.056 4 I CB 2.214 40.153 38.000 -0.102 0.000 1.229 4 I HN 0.601 nan 8.210 nan 0.000 0.429 5 T N 3.467 117.956 114.554 -0.108 0.000 2.868 5 T HA 0.435 4.786 4.350 0.001 0.000 0.292 5 T C -2.292 172.401 174.700 -0.011 0.000 1.028 5 T CA -1.374 60.728 62.100 0.003 0.000 1.059 5 T CB 0.842 69.781 68.868 0.118 0.000 0.991 5 T HN 0.281 nan 8.240 nan 0.000 0.531 6 P HA 0.193 nan 4.420 nan 0.000 0.272 6 P C -0.187 177.135 177.300 0.037 0.000 1.230 6 P CA -0.555 62.551 63.100 0.009 0.000 0.788 6 P CB 0.326 32.038 31.700 0.019 0.000 0.949 7 V N 1.107 121.047 119.914 0.043 0.000 2.673 7 V HA 0.051 4.171 4.120 0.001 0.000 0.303 7 V C 1.133 177.280 176.094 0.089 0.000 1.046 7 V CA 0.611 62.961 62.300 0.084 0.000 1.126 7 V CB 0.382 32.266 31.823 0.101 0.000 0.934 7 V HN 0.618 nan 8.190 nan 0.000 0.487 8 S N 3.686 119.442 115.700 0.093 0.000 2.498 8 S HA 0.318 4.789 4.470 0.001 0.000 0.324 8 S C -0.355 174.261 174.600 0.027 0.000 1.071 8 S CA -0.669 57.566 58.200 0.058 0.000 1.113 8 S CB 0.456 63.688 63.200 0.053 0.000 0.976 8 S HN 0.870 nan 8.310 nan 0.000 0.462 9 E N 3.978 124.177 120.200 -0.002 0.000 2.174 9 E HA 0.399 4.749 4.350 0.001 0.000 0.282 9 E C -0.721 175.793 176.600 -0.143 0.000 0.992 9 E CA -0.547 55.774 56.400 -0.131 0.000 0.803 9 E CB 0.651 30.312 29.700 -0.066 0.000 1.090 9 E HN 0.541 nan 8.360 nan 0.000 0.396 10 K N 3.810 124.078 120.400 -0.220 0.000 2.482 10 K HA 0.317 4.638 4.320 0.001 0.000 0.251 10 K C -1.408 175.091 176.600 -0.168 0.000 0.936 10 K CA -0.953 55.252 56.287 -0.136 0.000 0.791 10 K CB 1.079 33.540 32.500 -0.065 0.000 1.213 10 K HN 0.168 nan 8.250 nan 0.000 0.428 11 K N 3.175 123.515 120.400 -0.101 0.000 2.263 11 K HA 0.142 4.463 4.320 0.001 0.000 0.282 11 K C 0.729 177.310 176.600 -0.032 0.000 1.089 11 K CA -0.349 55.890 56.287 -0.081 0.000 0.907 11 K CB 1.310 33.781 32.500 -0.047 0.000 1.148 11 K HN 0.382 nan 8.250 nan 0.000 0.470 12 V N 1.420 121.320 119.914 -0.024 0.000 2.244 12 V HA -0.223 3.897 4.120 0.001 0.000 0.244 12 V C 0.775 176.900 176.094 0.052 0.000 1.042 12 V CA 1.968 64.291 62.300 0.039 0.000 1.006 12 V CB -0.532 31.336 31.823 0.074 0.000 0.641 12 V HN 0.926 nan 8.190 nan 0.000 0.446 13 D N -2.652 117.780 120.400 0.052 0.000 2.867 13 D HA 0.160 4.801 4.640 0.001 0.000 0.308 13 D C 0.285 176.618 176.300 0.055 0.000 1.202 13 D CA -0.437 53.604 54.000 0.068 0.000 1.035 13 D CB -0.107 40.757 40.800 0.106 0.000 1.427 13 D HN -0.107 nan 8.370 nan 0.000 0.570 14 D N -0.911 119.533 120.400 0.072 0.000 2.219 14 D HA -0.054 4.586 4.640 0.001 0.000 0.205 14 D C 1.124 177.462 176.300 0.063 0.000 0.970 14 D CA 0.965 55.004 54.000 0.064 0.000 0.851 14 D CB 0.230 41.076 40.800 0.076 0.000 0.943 14 D HN 0.234 nan 8.370 nan 0.000 0.488 15 K N -0.263 120.181 120.400 0.072 0.000 2.391 15 K HA 0.261 4.582 4.320 0.001 0.000 0.197 15 K C 0.762 177.351 176.600 -0.019 0.000 1.087 15 K CA -0.020 56.282 56.287 0.025 0.000 1.012 15 K CB 1.680 34.180 32.500 -0.001 0.000 0.925 15 K HN 0.162 nan 8.250 nan 0.000 0.547 16 I N 1.572 122.142 120.570 0.000 0.000 2.433 16 I HA 0.201 4.371 4.170 0.001 0.000 0.292 16 I C -0.440 175.633 176.117 -0.074 0.000 1.001 16 I CA -0.466 60.819 61.300 -0.025 0.000 1.119 16 I CB 2.158 40.180 38.000 0.036 0.000 1.289 16 I HN -0.219 nan 8.210 nan 0.000 0.438 17 T N 6.457 120.925 114.554 -0.143 0.000 2.863 17 T HA 0.484 4.834 4.350 0.001 0.000 0.285 17 T C -0.615 173.819 174.700 -0.444 0.000 1.009 17 T CA -0.523 61.400 62.100 -0.295 0.000 0.989 17 T CB 1.858 70.522 68.868 -0.340 0.000 1.004 17 T HN 0.331 nan 8.240 nan 0.000 0.455 18 L N 3.546 124.461 121.223 -0.512 0.000 2.307 18 L HA 0.560 4.900 4.340 0.001 0.000 0.284 18 L C -1.550 174.963 176.870 -0.596 0.000 1.023 18 L CA -0.920 53.636 54.840 -0.474 0.000 0.810 18 L CB 0.838 42.709 42.059 -0.313 0.000 1.231 18 L HN 0.742 nan 8.230 nan 0.000 0.423 19 Y N 4.558 124.759 120.300 -0.165 0.000 2.447 19 Y HA 0.354 4.904 4.550 0.001 0.000 0.325 19 Y C -0.104 175.833 175.900 0.062 0.000 0.976 19 Y CA -0.610 57.444 58.100 -0.076 0.000 1.280 19 Y CB 1.240 39.583 38.460 -0.194 0.000 1.104 19 Y HN 0.404 nan 8.280 nan 0.000 0.486 20 K N 2.294 122.780 120.400 0.143 0.000 2.206 20 K HA 0.699 5.019 4.320 0.001 0.000 0.264 20 K C -1.046 175.652 176.600 0.163 0.000 0.967 20 K CA -0.336 56.034 56.287 0.139 0.000 0.844 20 K CB 1.113 33.660 32.500 0.078 0.000 1.099 20 K HN 0.579 nan 8.250 nan 0.000 0.441 21 T N 2.110 116.779 114.554 0.191 0.000 2.916 21 T HA 0.274 4.625 4.350 0.001 0.000 0.298 21 T C -1.126 173.679 174.700 0.175 0.000 1.031 21 T CA -0.580 61.616 62.100 0.160 0.000 0.993 21 T CB 1.788 70.737 68.868 0.134 0.000 1.045 21 T HN 0.477 nan 8.240 nan 0.000 0.454 22 T N 2.637 117.272 114.554 0.136 0.000 2.770 22 T HA 0.698 5.049 4.350 0.001 0.000 0.283 22 T C -0.325 174.461 174.700 0.143 0.000 0.988 22 T CA -0.553 61.629 62.100 0.136 0.000 0.957 22 T CB 1.083 70.019 68.868 0.113 0.000 0.930 22 T HN 0.771 nan 8.240 nan 0.000 0.443 23 A N 3.160 126.069 122.820 0.148 0.000 2.318 23 A HA 0.839 5.160 4.320 0.001 0.000 0.324 23 A C 0.307 177.990 177.584 0.165 0.000 1.170 23 A CA -0.813 51.309 52.037 0.141 0.000 0.810 23 A CB 0.783 19.796 19.000 0.022 0.000 1.198 23 A HN 0.809 nan 8.150 nan 0.000 0.484 24 T N -0.705 113.976 114.554 0.213 0.000 2.893 24 T HA 0.842 5.192 4.350 0.001 0.000 0.291 24 T C -0.427 174.390 174.700 0.194 0.000 1.028 24 T CA -0.162 62.042 62.100 0.174 0.000 0.995 24 T CB 1.473 70.423 68.868 0.137 0.000 1.051 24 T HN 1.816 nan 8.240 nan 0.000 0.470 25 S N 1.133 116.923 115.700 0.150 0.000 2.537 25 S HA 0.749 5.219 4.470 0.001 0.000 0.271 25 S C -2.059 172.545 174.600 0.007 0.000 1.148 25 S CA -0.875 57.421 58.200 0.160 0.000 0.868 25 S CB 2.212 65.578 63.200 0.276 0.000 1.115 25 S HN 1.205 nan 8.310 nan 0.000 0.461 26 D N -0.121 120.203 120.400 -0.127 0.000 2.639 26 D HA 0.455 5.096 4.640 0.001 0.000 0.271 26 D C -1.417 174.647 176.300 -0.394 0.000 1.254 26 D CA -0.485 53.264 54.000 -0.418 0.000 0.810 26 D CB 1.613 42.304 40.800 -0.181 0.000 1.351 26 D HN 0.565 nan 8.370 nan 0.000 0.427 27 S N -0.224 115.233 115.700 -0.405 0.000 2.566 27 S HA 0.233 4.704 4.470 0.001 0.000 0.324 27 S C 0.219 174.779 174.600 -0.067 0.000 1.081 27 S CA -0.422 57.689 58.200 -0.148 0.000 1.105 27 S CB 1.070 64.242 63.200 -0.046 0.000 0.981 27 S HN 0.471 nan 8.310 nan 0.000 0.464 28 D N 4.315 124.696 120.400 -0.032 0.000 2.144 28 D HA -0.075 4.566 4.640 0.001 0.000 0.200 28 D C 1.819 178.117 176.300 -0.003 0.000 0.978 28 D CA 1.306 55.295 54.000 -0.019 0.000 0.833 28 D CB 0.104 40.897 40.800 -0.013 0.000 0.961 28 D HN 0.652 nan 8.370 nan 0.000 0.470 29 K N -0.343 120.065 120.400 0.013 0.000 2.057 29 K HA -0.068 4.252 4.320 0.001 0.000 0.207 29 K C 1.816 178.446 176.600 0.050 0.000 1.049 29 K CA 1.026 57.330 56.287 0.029 0.000 0.931 29 K CB -0.020 32.504 32.500 0.039 0.000 0.714 29 K HN 0.237 nan 8.250 nan 0.000 0.440 30 L N 0.402 121.664 121.223 0.065 0.000 2.567 30 L HA 0.074 4.415 4.340 0.001 0.000 0.225 30 L C -0.041 176.912 176.870 0.138 0.000 1.119 30 L CA -0.034 54.873 54.840 0.113 0.000 0.871 30 L CB 0.083 42.218 42.059 0.127 0.000 1.036 30 L HN 0.119 nan 8.230 nan 0.000 0.459 31 K N 1.119 121.566 120.400 0.077 0.000 3.162 31 K HA -0.135 4.186 4.320 0.001 0.000 0.268 31 K C -0.577 176.106 176.600 0.139 0.000 1.062 31 K CA 0.794 57.129 56.287 0.081 0.000 0.769 31 K CB -2.082 30.462 32.500 0.074 0.000 1.274 31 K HN 0.348 nan 8.250 nan 0.000 0.478 32 I N 0.925 121.537 120.570 0.070 0.000 2.466 32 I HA 0.212 4.383 4.170 0.001 0.000 0.289 32 I C 0.222 176.312 176.117 -0.045 0.000 1.026 32 I CA -0.632 60.726 61.300 0.096 0.000 1.078 32 I CB 2.126 40.218 38.000 0.154 0.000 1.249 32 I HN 0.265 nan 8.210 nan 0.000 0.429 33 S N 5.207 120.926 115.700 0.032 0.000 2.541 33 S HA 0.586 5.057 4.470 0.001 0.000 0.280 33 S C -1.125 173.476 174.600 0.002 0.000 1.112 33 S CA -0.886 57.283 58.200 -0.051 0.000 0.925 33 S CB 2.114 65.298 63.200 -0.027 0.000 1.067 33 S HN 0.599 nan 8.310 nan 0.000 0.479 34 Q N 1.858 121.599 119.800 -0.097 0.000 2.316 34 Q HA 0.580 4.921 4.340 0.001 0.000 0.264 34 Q C -1.015 174.981 176.000 -0.007 0.000 0.987 34 Q CA -0.459 55.246 55.803 -0.164 0.000 0.852 34 Q CB 1.972 30.498 28.738 -0.353 0.000 1.287 34 Q HN 0.728 nan 8.270 nan 0.000 0.448 35 I N 4.415 125.007 120.570 0.037 0.000 2.495 35 I HA 0.292 4.463 4.170 0.001 0.000 0.277 35 I C -0.946 175.180 176.117 0.014 0.000 1.045 35 I CA -0.369 60.953 61.300 0.037 0.000 1.135 35 I CB 0.793 38.813 38.000 0.032 0.000 1.241 35 I HN 0.369 nan 8.210 nan 0.000 0.469 36 L N 5.622 126.835 121.223 -0.018 0.000 2.287 36 L HA 0.500 4.840 4.340 0.001 0.000 0.287 36 L C -0.075 176.710 176.870 -0.141 0.000 1.022 36 L CA -0.436 54.320 54.840 -0.140 0.000 0.814 36 L CB 1.631 43.536 42.059 -0.256 0.000 1.217 36 L HN 0.445 nan 8.230 nan 0.000 0.420 37 T N 2.991 117.436 114.554 -0.181 0.000 2.743 37 T HA 0.435 4.786 4.350 0.001 0.000 0.292 37 T C -0.369 174.200 174.700 -0.219 0.000 0.972 37 T CA -0.187 61.858 62.100 -0.091 0.000 0.967 37 T CB 0.161 69.013 68.868 -0.026 0.000 0.926 37 T HN 0.107 nan 8.240 nan 0.000 0.459 38 F N 3.615 123.467 119.950 -0.162 0.000 2.375 38 F HA 0.311 4.838 4.527 0.001 0.000 0.362 38 F C 1.003 176.596 175.800 -0.345 0.000 1.129 38 F CA -0.915 56.871 58.000 -0.358 0.000 1.154 38 F CB 0.544 39.293 39.000 -0.417 0.000 1.205 38 F HN 0.402 nan 8.300 nan 0.000 0.513 39 N N 5.356 123.908 118.700 -0.246 0.000 2.589 39 N HA 0.185 4.926 4.740 0.001 0.000 0.232 39 N C -1.056 174.248 175.510 -0.343 0.000 1.015 39 N CA -0.228 52.680 53.050 -0.235 0.000 0.931 39 N CB 0.650 39.011 38.487 -0.209 0.000 1.150 39 N HN 0.295 nan 8.380 nan 0.000 0.512 40 F N 1.880 121.769 119.950 -0.101 0.000 2.410 40 F HA 0.374 4.902 4.527 0.001 0.000 0.348 40 F C 0.868 176.566 175.800 -0.171 0.000 1.106 40 F CA -0.506 57.451 58.000 -0.071 0.000 1.163 40 F CB 1.042 40.042 39.000 -0.001 0.000 1.129 40 F HN 0.146 nan 8.300 nan 0.000 0.516 41 I N 3.661 124.213 120.570 -0.030 0.000 2.354 41 I HA 0.292 4.462 4.170 0.001 0.000 0.292 41 I C -0.322 175.751 176.117 -0.073 0.000 0.989 41 I CA -0.812 60.342 61.300 -0.244 0.000 1.188 41 I CB 1.665 39.283 38.000 -0.636 0.000 1.342 41 I HN 0.572 nan 8.210 nan 0.000 0.457 42 K N 4.793 125.157 120.400 -0.059 0.000 2.413 42 K HA 0.413 4.734 4.320 0.001 0.000 0.257 42 K C -1.479 175.122 176.600 0.001 0.000 0.946 42 K CA -0.420 55.897 56.287 0.050 0.000 0.823 42 K CB 1.518 34.123 32.500 0.176 0.000 1.109 42 K HN 0.579 nan 8.250 nan 0.000 0.427 43 D N 3.682 124.108 120.400 0.043 0.000 2.593 43 D HA 0.205 4.846 4.640 0.001 0.000 0.251 43 D C 0.225 176.541 176.300 0.027 0.000 1.140 43 D CA -0.537 53.480 54.000 0.029 0.000 0.855 43 D CB 1.680 42.557 40.800 0.128 0.000 1.267 43 D HN 0.471 nan 8.370 nan 0.000 0.532 44 K N 1.034 121.420 120.400 -0.023 0.000 2.211 44 K HA -0.102 4.218 4.320 0.001 0.000 0.204 44 K C 1.451 178.057 176.600 0.010 0.000 1.047 44 K CA 1.449 57.737 56.287 0.001 0.000 0.935 44 K CB -0.008 32.495 32.500 0.006 0.000 0.728 44 K HN 0.487 nan 8.250 nan 0.000 0.452 45 S N -0.637 115.031 115.700 -0.054 0.000 2.575 45 S HA 0.003 4.474 4.470 0.001 0.000 0.215 45 S C -0.106 174.597 174.600 0.172 0.000 0.966 45 S CA -0.393 57.829 58.200 0.036 0.000 0.911 45 S CB -0.049 63.128 63.200 -0.038 0.000 0.780 45 S HN 0.211 nan 8.310 nan 0.000 0.514 46 Y N 2.712 123.016 120.300 0.006 0.000 2.442 46 Y HA 0.425 4.975 4.550 0.000 0.000 0.344 46 Y C -0.421 175.508 175.900 0.049 0.000 0.976 46 Y CA -2.122 56.008 58.100 0.049 0.000 1.040 46 Y CB 1.650 40.163 38.460 0.088 0.000 1.228 46 Y HN 0.182 nan 8.280 nan 0.000 0.451 47 D N 3.030 123.333 120.400 -0.162 0.000 2.352 47 D HA 0.075 4.715 4.640 0.001 0.000 0.236 47 D C -0.686 175.409 176.300 -0.342 0.000 1.148 47 D CA 0.277 54.162 54.000 -0.193 0.000 0.844 47 D CB -0.089 40.648 40.800 -0.105 0.000 0.933 47 D HN 0.408 nan 8.370 nan 0.000 0.507 48 K N 0.244 120.286 120.400 -0.598 0.000 2.426 48 K HA 0.299 4.620 4.320 0.001 0.000 0.251 48 K C -0.902 175.590 176.600 -0.180 0.000 0.941 48 K CA -0.883 55.132 56.287 -0.454 0.000 0.808 48 K CB 1.986 34.142 32.500 -0.573 0.000 1.265 48 K HN -0.075 nan 8.250 nan 0.000 0.432 49 D N 1.364 121.739 120.400 -0.042 0.000 2.264 49 D HA 0.228 4.868 4.640 0.001 0.000 0.249 49 D C -0.471 176.006 176.300 0.294 0.000 1.070 49 D CA 0.142 54.259 54.000 0.195 0.000 0.912 49 D CB 1.690 42.748 40.800 0.430 0.000 1.193 49 D HN 0.298 nan 8.370 nan 0.000 0.427 50 T N 1.391 116.149 114.554 0.339 0.000 2.824 50 T HA 0.420 4.771 4.350 0.001 0.000 0.282 50 T C -0.573 174.302 174.700 0.292 0.000 0.993 50 T CA -0.617 61.682 62.100 0.331 0.000 0.967 50 T CB 1.210 70.258 68.868 0.299 0.000 0.960 50 T HN 0.129 nan 8.240 nan 0.000 0.441 51 L N 4.707 126.111 121.223 0.302 0.000 2.342 51 L HA 0.633 4.973 4.340 0.001 0.000 0.276 51 L C -1.186 175.701 176.870 0.028 0.000 0.997 51 L CA -0.447 54.411 54.840 0.030 0.000 0.838 51 L CB 0.519 42.525 42.059 -0.089 0.000 1.224 51 L HN 0.652 nan 8.230 nan 0.000 0.416 52 I N 6.571 127.119 120.570 -0.036 0.000 2.287 52 I HA 0.227 4.397 4.170 0.001 0.000 0.290 52 I C -0.611 175.482 176.117 -0.040 0.000 1.069 52 I CA -0.355 60.984 61.300 0.065 0.000 1.237 52 I CB 1.074 39.204 38.000 0.217 0.000 1.418 52 I HN 0.441 nan 8.210 nan 0.000 0.481 53 L N 7.967 129.149 121.223 -0.069 0.000 2.257 53 L HA 0.418 4.758 4.340 0.001 0.000 0.290 53 L C -0.307 176.495 176.870 -0.114 0.000 1.044 53 L CA -0.277 54.426 54.840 -0.228 0.000 0.810 53 L CB 1.200 43.053 42.059 -0.344 0.000 1.193 53 L HN 0.593 nan 8.230 nan 0.000 0.425 54 K N 4.660 124.976 120.400 -0.140 0.000 2.211 54 K HA 0.670 4.990 4.320 0.001 0.000 0.275 54 K C -0.892 175.660 176.600 -0.081 0.000 1.024 54 K CA -0.464 55.780 56.287 -0.071 0.000 0.887 54 K CB 1.311 33.783 32.500 -0.046 0.000 1.084 54 K HN 0.769 nan 8.250 nan 0.000 0.463 55 A N 3.440 126.256 122.820 -0.006 0.000 2.273 55 A HA 0.731 5.051 4.320 0.001 0.000 0.315 55 A C -0.867 176.771 177.584 0.090 0.000 1.256 55 A CA -0.437 51.660 52.037 0.100 0.000 0.851 55 A CB 1.071 20.209 19.000 0.230 0.000 1.172 55 A HN 0.876 nan 8.150 nan 0.000 0.508 56 A N 1.796 124.682 122.820 0.110 0.000 2.548 56 A HA 1.052 5.372 4.320 0.001 0.000 0.282 56 A C 0.520 178.179 177.584 0.125 0.000 1.288 56 A CA -0.050 52.001 52.037 0.023 0.000 0.748 56 A CB 0.577 19.548 19.000 -0.049 0.000 1.339 56 A HN 2.704 nan 8.150 nan 0.000 0.475 57 G N -0.546 108.271 108.800 0.028 0.000 2.358 57 G HA2 0.151 4.111 3.960 0.001 0.000 0.198 57 G HA3 0.151 4.111 3.960 0.001 0.000 0.198 57 G C -0.858 174.052 174.900 0.016 0.000 1.220 57 G CA 0.085 45.227 45.100 0.070 0.000 1.187 57 G HN 1.446 nan 8.290 nan 0.000 0.544 58 N N -0.207 118.545 118.700 0.087 0.000 2.331 58 N HA 0.625 5.365 4.740 0.001 0.000 0.280 58 N C -1.600 173.990 175.510 0.133 0.000 1.155 58 N CA -0.599 52.476 53.050 0.041 0.000 0.822 58 N CB 1.929 40.444 38.487 0.046 0.000 1.619 58 N HN 0.617 nan 8.380 nan 0.000 0.476 59 I N 3.505 124.142 120.570 0.111 0.000 2.476 59 I HA 0.161 4.332 4.170 0.001 0.000 0.281 59 I C -0.715 175.594 176.117 0.320 0.000 1.040 59 I CA -0.770 60.680 61.300 0.250 0.000 1.094 59 I CB 1.067 39.257 38.000 0.315 0.000 1.219 59 I HN 0.505 nan 8.210 nan 0.000 0.450 60 Y N 5.577 126.000 120.300 0.206 0.000 2.702 60 Y HA -0.080 4.470 4.550 0.001 0.000 0.336 60 Y C 1.701 177.782 175.900 0.303 0.000 1.235 60 Y CA 0.293 58.519 58.100 0.210 0.000 1.492 60 Y CB 1.216 39.772 38.460 0.159 0.000 1.308 60 Y HN 0.736 nan 8.280 nan 0.000 0.589 61 S N 2.700 118.101 115.700 -0.498 0.000 2.447 61 S HA 0.029 4.499 4.470 0.001 0.000 0.233 61 S C 1.612 175.983 174.600 -0.382 0.000 1.006 61 S CA 0.648 58.688 58.200 -0.265 0.000 0.957 61 S CB -0.753 62.352 63.200 -0.159 0.000 0.773 61 S HN 1.810 nan 8.310 nan 0.000 0.507 62 G N -0.070 108.263 108.800 -0.777 0.000 2.157 62 G HA2 -0.321 3.639 3.960 0.001 0.000 0.248 62 G HA3 -0.321 3.639 3.960 0.001 0.000 0.248 62 G C -0.074 174.898 174.900 0.120 0.000 0.979 62 G CA 0.127 45.182 45.100 -0.075 0.000 0.650 62 G HN 0.759 nan 8.290 nan 0.000 0.529 63 Y N 2.519 122.742 120.300 -0.129 0.000 2.702 63 Y HA 0.404 4.955 4.550 0.001 0.000 0.336 63 Y C 0.939 177.007 175.900 0.280 0.000 1.235 63 Y CA 0.955 59.151 58.100 0.160 0.000 1.492 63 Y CB 0.739 39.264 38.460 0.109 0.000 1.308 63 Y HN 0.511 nan 8.280 nan 0.000 0.589 64 T N 4.751 119.034 114.554 -0.452 0.000 2.841 64 T HA 0.367 4.718 4.350 0.001 0.000 0.285 64 T C -0.954 173.264 174.700 -0.802 0.000 0.991 64 T CA -1.279 60.597 62.100 -0.373 0.000 0.966 64 T CB 1.172 69.951 68.868 -0.148 0.000 0.962 64 T HN 0.788 nan 8.240 nan 0.000 0.438 65 K N 3.365 123.441 120.400 -0.539 0.000 2.270 65 K HA 0.426 4.746 4.320 0.001 0.000 0.276 65 K C -2.339 174.144 176.600 -0.195 0.000 1.023 65 K CA -1.380 54.663 56.287 -0.407 0.000 0.955 65 K CB 0.156 32.586 32.500 -0.117 0.000 0.975 65 K HN 0.352 nan 8.250 nan 0.000 0.471 66 P HA 0.001 nan 4.420 nan 0.000 0.275 66 P C -0.998 176.352 177.300 0.082 0.000 1.228 66 P CA -0.446 62.699 63.100 0.074 0.000 0.786 66 P CB 0.569 32.413 31.700 0.240 0.000 0.927 67 N N 3.448 122.206 118.700 0.097 0.000 2.452 67 N HA 0.058 4.799 4.740 0.001 0.000 0.266 67 N C -1.534 174.033 175.510 0.094 0.000 1.175 67 N CA -1.953 51.140 53.050 0.071 0.000 0.945 67 N CB 0.300 38.824 38.487 0.061 0.000 1.063 67 N HN 0.183 nan 8.380 nan 0.000 0.472 68 P HA -0.072 nan 4.420 nan 0.000 0.225 68 P C 0.260 177.587 177.300 0.045 0.000 1.148 68 P CA 1.301 64.434 63.100 0.054 0.000 0.779 68 P CB 0.306 32.023 31.700 0.028 0.000 0.780 69 K N -0.895 119.532 120.400 0.045 0.000 2.426 69 K HA 0.041 4.361 4.320 0.001 0.000 0.193 69 K C 0.160 176.794 176.600 0.056 0.000 1.028 69 K CA -0.029 56.282 56.287 0.039 0.000 1.047 69 K CB -0.180 32.339 32.500 0.030 0.000 0.821 69 K HN 0.133 nan 8.250 nan 0.000 0.513 70 D N 2.530 122.980 120.400 0.083 0.000 2.458 70 D HA -0.024 4.617 4.640 0.001 0.000 0.243 70 D C 0.261 176.629 176.300 0.112 0.000 1.146 70 D CA 0.695 54.760 54.000 0.109 0.000 0.877 70 D CB 1.026 41.921 40.800 0.158 0.000 1.176 70 D HN 0.161 nan 8.370 nan 0.000 0.461 71 T N -1.037 113.584 114.554 0.112 0.000 2.932 71 T HA 0.639 4.990 4.350 0.001 0.000 0.289 71 T C 1.352 176.145 174.700 0.154 0.000 1.039 71 T CA -0.723 61.445 62.100 0.114 0.000 1.024 71 T CB 1.665 70.570 68.868 0.061 0.000 1.090 71 T HN 0.453 nan 8.240 nan 0.000 0.496 72 I N -1.144 119.524 120.570 0.163 0.000 4.538 72 I HA -0.304 3.867 4.170 0.001 0.000 0.053 72 I C 0.489 176.796 176.117 0.317 0.000 0.613 72 I CA 1.718 63.118 61.300 0.168 0.000 0.944 72 I CB -1.912 36.188 38.000 0.167 0.000 0.852 72 I HN 1.051 nan 8.210 nan 0.000 0.162 73 S N 0.099 116.008 115.700 0.348 0.000 2.564 73 S HA 0.851 5.322 4.470 0.001 0.000 0.274 73 S C -0.719 174.080 174.600 0.332 0.000 1.124 73 S CA 0.149 58.599 58.200 0.417 0.000 0.869 73 S CB 3.139 66.594 63.200 0.424 0.000 1.105 73 S HN 0.528 nan 8.310 nan 0.000 0.472 74 S N 0.229 116.159 115.700 0.384 0.000 2.705 74 S HA 0.843 5.314 4.470 0.001 0.000 0.280 74 S C -2.072 172.839 174.600 0.519 0.000 1.174 74 S CA -0.514 57.943 58.200 0.429 0.000 0.823 74 S CB 1.603 65.093 63.200 0.483 0.000 1.162 74 S HN 1.160 nan 8.310 nan 0.000 0.487 75 Q N 0.211 120.268 119.800 0.428 0.000 2.756 75 Q HA 0.645 4.985 4.340 0.001 0.000 0.295 75 Q C -1.787 174.302 176.000 0.148 0.000 0.903 75 Q CA -1.036 54.898 55.803 0.218 0.000 0.768 75 Q CB 1.065 29.893 28.738 0.149 0.000 1.472 75 Q HN 0.798 nan 8.270 nan 0.000 0.416 76 F N -2.250 117.712 119.950 0.019 0.000 2.719 76 F HA 0.691 5.219 4.527 0.001 0.000 0.309 76 F C -2.085 173.866 175.800 0.252 0.000 1.138 76 F CA -1.186 56.792 58.000 -0.036 0.000 0.943 76 F CB 0.912 39.765 39.000 -0.247 0.000 1.304 76 F HN 0.501 nan 8.300 nan 0.000 0.445 77 Y N 2.629 123.079 120.300 0.249 0.000 2.352 77 Y HA 0.543 5.094 4.550 0.001 0.000 0.326 77 Y C -0.418 175.768 175.900 0.477 0.000 1.166 77 Y CA -1.839 56.394 58.100 0.220 0.000 1.182 77 Y CB 1.436 39.949 38.460 0.089 0.000 1.216 77 Y HN 0.829 nan 8.280 nan 0.000 0.474 78 W N 0.390 121.883 121.300 0.321 0.000 3.083 78 W HA 0.665 5.325 4.660 0.001 0.000 0.333 78 W C -0.805 175.790 176.519 0.127 0.000 1.217 78 W CA -2.044 55.500 57.345 0.332 0.000 1.170 78 W CB 1.346 31.055 29.460 0.416 0.000 1.437 78 W HN 0.770 nan 8.180 nan 0.000 0.557 79 G N 1.356 110.230 108.800 0.122 0.000 2.391 79 G HA2 0.322 4.283 3.960 0.001 0.000 0.305 79 G HA3 0.322 4.283 3.960 0.001 0.000 0.305 79 G C 0.626 175.395 174.900 -0.219 0.000 1.072 79 G CA 0.127 45.097 45.100 -0.216 0.000 1.016 79 G HN 0.617 nan 8.290 nan 0.000 0.418 80 S N 1.540 116.858 115.700 -0.636 0.000 2.486 80 S HA 0.209 4.679 4.470 0.001 0.000 0.220 80 S C 0.754 175.240 174.600 -0.191 0.000 1.011 80 S CA 0.217 58.054 58.200 -0.604 0.000 0.921 80 S CB 0.349 62.976 63.200 -0.956 0.000 0.785 80 S HN 0.531 nan 8.310 nan 0.000 0.517 81 K N -0.579 119.622 120.400 -0.332 0.000 2.557 81 K HA 0.489 4.810 4.320 0.001 0.000 0.261 81 K C -2.320 174.042 176.600 -0.397 0.000 0.932 81 K CA -0.691 55.476 56.287 -0.200 0.000 0.829 81 K CB 1.399 33.821 32.500 -0.130 0.000 1.358 81 K HN 0.180 nan 8.250 nan 0.000 0.430 82 Y N 1.027 121.309 120.300 -0.030 0.000 2.446 82 Y HA 0.413 4.964 4.550 0.001 0.000 0.345 82 Y C -0.276 175.619 175.900 -0.009 0.000 0.984 82 Y CA -0.776 57.313 58.100 -0.019 0.000 1.058 82 Y CB 2.298 40.738 38.460 -0.033 0.000 1.220 82 Y HN 0.655 nan 8.280 nan 0.000 0.455 83 N N 1.812 120.602 118.700 0.149 0.000 2.352 83 N HA 0.630 5.371 4.740 0.001 0.000 0.291 83 N C -2.176 173.364 175.510 0.051 0.000 1.040 83 N CA -0.371 52.722 53.050 0.071 0.000 0.864 83 N CB 0.953 39.463 38.487 0.038 0.000 1.440 83 N HN 0.482 nan 8.380 nan 0.000 0.483 84 I N 2.114 122.666 120.570 -0.031 0.000 2.410 84 I HA 0.405 4.576 4.170 0.001 0.000 0.286 84 I C -0.554 175.621 176.117 0.095 0.000 1.009 84 I CA -0.172 61.091 61.300 -0.061 0.000 1.111 84 I CB 1.629 39.390 38.000 -0.398 0.000 1.262 84 I HN 0.428 nan 8.210 nan 0.000 0.443 85 S N 6.275 122.064 115.700 0.148 0.000 2.568 85 S HA 0.768 5.238 4.470 0.001 0.000 0.293 85 S C -0.583 174.110 174.600 0.154 0.000 1.089 85 S CA -0.578 57.680 58.200 0.097 0.000 0.945 85 S CB 1.868 65.088 63.200 0.034 0.000 1.077 85 S HN 0.332 nan 8.310 nan 0.000 0.485 86 I N 3.438 124.066 120.570 0.096 0.000 2.512 86 I HA 0.410 4.581 4.170 0.001 0.000 0.287 86 I C -0.958 175.187 176.117 0.048 0.000 1.069 86 I CA -0.583 60.786 61.300 0.115 0.000 1.056 86 I CB 1.693 39.794 38.000 0.167 0.000 1.229 86 I HN 0.652 nan 8.210 nan 0.000 0.429 87 N N 4.008 122.743 118.700 0.059 0.000 2.229 87 N HA 0.381 5.122 4.740 0.001 0.000 0.298 87 N C -1.497 174.044 175.510 0.052 0.000 1.114 87 N CA -0.521 52.542 53.050 0.021 0.000 0.776 87 N CB 2.359 40.838 38.487 -0.014 0.000 1.501 87 N HN 0.400 nan 8.380 nan 0.000 0.474 88 S N 0.632 116.348 115.700 0.028 0.000 2.489 88 S HA 0.480 4.951 4.470 0.001 0.000 0.291 88 S C -1.233 173.374 174.600 0.011 0.000 1.151 88 S CA -0.424 57.812 58.200 0.061 0.000 1.082 88 S CB 0.476 63.723 63.200 0.079 0.000 1.019 88 S HN 0.623 nan 8.310 nan 0.000 0.492 89 D N 1.039 121.465 120.400 0.043 0.000 2.626 89 D HA 0.329 4.970 4.640 0.001 0.000 0.278 89 D C -0.329 175.997 176.300 0.044 0.000 1.211 89 D CA -0.310 53.700 54.000 0.016 0.000 0.903 89 D CB 1.594 42.402 40.800 0.014 0.000 1.408 89 D HN 0.571 nan 8.370 nan 0.000 0.454 90 S N 0.441 116.157 115.700 0.026 0.000 3.490 90 S HA -0.217 4.254 4.470 0.001 0.000 0.301 90 S C -0.437 174.186 174.600 0.038 0.000 1.233 90 S CA 1.153 59.373 58.200 0.034 0.000 0.914 90 S CB -1.177 62.051 63.200 0.047 0.000 1.047 90 S HN 0.580 nan 8.310 nan 0.000 0.602 91 N N 0.513 119.227 118.700 0.024 0.000 3.507 91 N HA 0.150 4.890 4.740 0.001 0.000 0.212 91 N C -0.399 175.103 175.510 -0.012 0.000 1.340 91 N CA 0.009 53.064 53.050 0.007 0.000 0.844 91 N CB 0.524 39.024 38.487 0.021 0.000 1.647 91 N HN 0.175 nan 8.380 nan 0.000 0.694 92 D N 0.424 120.819 120.400 -0.010 0.000 2.351 92 D HA -0.025 4.616 4.640 0.001 0.000 0.216 92 D C 0.479 176.777 176.300 -0.003 0.000 0.968 92 D CA 0.877 54.879 54.000 0.003 0.000 0.899 92 D CB 0.491 41.307 40.800 0.028 0.000 0.907 92 D HN 0.344 nan 8.370 nan 0.000 0.514 93 S N -0.045 115.628 115.700 -0.045 0.000 2.575 93 S HA 0.060 4.530 4.470 0.001 0.000 0.215 93 S C 0.628 175.152 174.600 -0.128 0.000 0.966 93 S CA -0.163 57.989 58.200 -0.080 0.000 0.911 93 S CB 0.965 64.097 63.200 -0.114 0.000 0.780 93 S HN -0.034 nan 8.310 nan 0.000 0.514 94 V N 3.406 123.258 119.914 -0.103 0.000 2.350 94 V HA 0.385 4.505 4.120 0.001 0.000 0.276 94 V C -0.568 175.529 176.094 0.004 0.000 1.028 94 V CA -0.670 61.572 62.300 -0.097 0.000 0.860 94 V CB 0.997 32.810 31.823 -0.016 0.000 0.990 94 V HN 0.294 nan 8.190 nan 0.000 0.453 95 N N 2.584 121.308 118.700 0.039 0.000 2.240 95 N HA 0.574 5.314 4.740 0.001 0.000 0.302 95 N C -0.884 174.712 175.510 0.144 0.000 1.106 95 N CA -0.696 52.414 53.050 0.100 0.000 0.778 95 N CB 2.349 40.919 38.487 0.138 0.000 1.431 95 N HN 0.358 nan 8.380 nan 0.000 0.479 96 V N 1.977 121.986 119.914 0.158 0.000 2.479 96 V HA 0.043 4.163 4.120 0.001 0.000 0.281 96 V C 1.174 177.397 176.094 0.216 0.000 1.031 96 V CA 0.005 62.423 62.300 0.196 0.000 1.038 96 V CB 0.711 32.646 31.823 0.187 0.000 0.981 96 V HN 0.711 nan 8.190 nan 0.000 0.478 97 V N 0.133 120.176 119.914 0.214 0.000 3.635 97 V HA 0.503 4.624 4.120 0.001 0.000 0.266 97 V C 0.291 176.468 176.094 0.139 0.000 1.316 97 V CA 0.411 62.817 62.300 0.177 0.000 1.060 97 V CB 0.601 32.529 31.823 0.175 0.000 0.820 97 V HN 0.779 nan 8.190 nan 0.000 0.447 98 D N -0.794 119.711 120.400 0.174 0.000 2.710 98 D HA 0.470 5.111 4.640 0.001 0.000 0.276 98 D C -1.913 174.512 176.300 0.208 0.000 1.267 98 D CA -0.063 53.961 54.000 0.041 0.000 0.772 98 D CB 2.358 43.179 40.800 0.036 0.000 1.299 98 D HN 0.308 nan 8.370 nan 0.000 0.421 99 Y N -1.819 118.610 120.300 0.215 0.000 2.638 99 Y HA 0.730 5.281 4.550 0.001 0.000 0.334 99 Y C -1.858 174.273 175.900 0.385 0.000 1.182 99 Y CA -1.234 57.070 58.100 0.340 0.000 1.102 99 Y CB 0.654 39.314 38.460 0.334 0.000 1.343 99 Y HN 0.498 nan 8.280 nan 0.000 0.463 100 A N 2.177 125.413 122.820 0.693 0.000 2.455 100 A HA 0.887 5.208 4.320 0.001 0.000 0.300 100 A C -3.361 174.508 177.584 0.475 0.000 1.040 100 A CA -2.163 50.172 52.037 0.497 0.000 0.697 100 A CB 1.845 20.982 19.000 0.227 0.000 1.265 100 A HN 0.442 nan 8.150 nan 0.000 0.407 101 P HA 0.258 nan 4.420 nan 0.000 0.271 101 P C 0.315 178.030 177.300 0.692 0.000 1.218 101 P CA -0.129 63.262 63.100 0.486 0.000 0.780 101 P CB 1.003 32.943 31.700 0.399 0.000 0.901 102 K N 2.170 122.812 120.400 0.403 0.000 2.262 102 K HA 0.114 4.434 4.320 0.001 0.000 0.200 102 K C 0.283 177.064 176.600 0.303 0.000 1.049 102 K CA 1.245 57.721 56.287 0.316 0.000 0.979 102 K CB 0.151 32.685 32.500 0.057 0.000 0.773 102 K HN 0.383 nan 8.250 nan 0.000 0.474 103 N N 0.592 119.439 118.700 0.245 0.000 2.469 103 N HA 0.095 4.835 4.740 0.001 0.000 0.286 103 N C -1.313 174.312 175.510 0.193 0.000 1.275 103 N CA -0.651 52.511 53.050 0.186 0.000 0.790 103 N CB 1.484 40.041 38.487 0.116 0.000 1.446 103 N HN 0.173 nan 8.380 nan 0.000 0.501 104 Q N 0.087 119.974 119.800 0.144 0.000 2.333 104 Q HA 0.084 4.424 4.340 0.001 0.000 0.299 104 Q C -0.860 175.209 176.000 0.116 0.000 1.067 104 Q CA 0.448 56.327 55.803 0.127 0.000 0.943 104 Q CB 0.204 28.985 28.738 0.072 0.000 1.233 104 Q HN 0.551 nan 8.270 nan 0.000 0.401 105 N N 0.436 119.213 118.700 0.127 0.000 2.455 105 N HA 0.076 4.817 4.740 0.001 0.000 0.285 105 N C -1.204 174.372 175.510 0.110 0.000 1.080 105 N CA -0.441 52.672 53.050 0.105 0.000 0.932 105 N CB 1.319 39.876 38.487 0.116 0.000 1.610 105 N HN 0.813 nan 8.380 nan 0.000 0.493 106 E N 1.688 121.939 120.200 0.086 0.000 2.624 106 E HA 0.194 4.545 4.350 0.001 0.000 0.210 106 E C -0.740 175.947 176.600 0.145 0.000 0.997 106 E CA -0.339 56.138 56.400 0.130 0.000 0.999 106 E CB 0.360 30.130 29.700 0.117 0.000 1.040 106 E HN 0.516 nan 8.360 nan 0.000 0.469 107 E N 0.277 120.524 120.200 0.079 0.000 2.404 107 E HA 0.037 4.388 4.350 0.001 0.000 0.261 107 E C -0.055 176.662 176.600 0.194 0.000 1.074 107 E CA -0.441 55.971 56.400 0.021 0.000 0.917 107 E CB 0.433 30.116 29.700 -0.028 0.000 0.965 107 E HN 0.134 nan 8.360 nan 0.000 0.433 108 F N 0.448 120.415 119.950 0.029 0.000 2.269 108 F HA -0.075 4.452 4.527 0.001 0.000 0.301 108 F C 1.135 176.942 175.800 0.011 0.000 1.082 108 F CA 1.066 59.090 58.000 0.041 0.000 1.360 108 F CB -0.194 38.830 39.000 0.039 0.000 1.041 108 F HN 0.405 nan 8.300 nan 0.000 0.512 109 Q N -0.261 119.617 119.800 0.130 0.000 2.331 109 Q HA 0.529 4.869 4.340 0.001 0.000 0.272 109 Q C -1.741 174.165 176.000 -0.157 0.000 1.062 109 Q CA -0.458 55.334 55.803 -0.018 0.000 0.806 109 Q CB 2.699 31.440 28.738 0.004 0.000 1.312 109 Q HN -0.163 nan 8.270 nan 0.000 0.431 110 V N 4.236 123.914 119.914 -0.393 0.000 2.370 110 V HA 0.398 4.519 4.120 0.001 0.000 0.283 110 V C -0.731 175.123 176.094 -0.399 0.000 1.023 110 V CA -0.354 61.647 62.300 -0.499 0.000 0.857 110 V CB 1.513 32.731 31.823 -1.009 0.000 0.985 110 V HN 0.772 nan 8.190 nan 0.000 0.443 111 Q N 5.120 124.780 119.800 -0.234 0.000 2.294 111 Q HA 0.590 4.930 4.340 0.001 0.000 0.264 111 Q C -1.259 174.669 176.000 -0.120 0.000 0.992 111 Q CA -0.476 55.227 55.803 -0.167 0.000 0.747 111 Q CB 2.824 31.491 28.738 -0.118 0.000 1.262 111 Q HN 0.731 nan 8.270 nan 0.000 0.452 112 Q N 0.681 120.415 119.800 -0.109 0.000 2.456 112 Q HA 0.603 4.943 4.340 0.001 0.000 0.284 112 Q C -1.127 174.836 176.000 -0.061 0.000 1.061 112 Q CA -0.756 55.006 55.803 -0.068 0.000 0.799 112 Q CB 2.871 31.583 28.738 -0.042 0.000 1.445 112 Q HN 0.376 nan 8.270 nan 0.000 0.411 113 T N 0.821 115.348 114.554 -0.046 0.000 2.841 113 T HA 0.431 4.782 4.350 0.001 0.000 0.285 113 T C -0.830 173.853 174.700 -0.028 0.000 0.991 113 T CA -0.473 61.595 62.100 -0.053 0.000 0.966 113 T CB 1.247 70.076 68.868 -0.065 0.000 0.962 113 T HN 0.243 nan 8.240 nan 0.000 0.438 114 V N 3.009 122.911 119.914 -0.020 0.000 2.394 114 V HA 0.777 4.897 4.120 0.001 0.000 0.282 114 V C 0.722 176.830 176.094 0.024 0.000 1.031 114 V CA -0.400 61.917 62.300 0.029 0.000 0.881 114 V CB 1.486 33.357 31.823 0.080 0.000 0.982 114 V HN 1.031 nan 8.190 nan 0.000 0.451 115 G N 2.920 111.752 108.800 0.053 0.000 2.481 115 G HA2 0.583 4.543 3.960 0.001 0.000 0.315 115 G HA3 0.583 4.543 3.960 0.001 0.000 0.315 115 G C -1.959 173.055 174.900 0.190 0.000 1.231 115 G CA -0.564 44.586 45.100 0.084 0.000 0.968 115 G HN 0.543 nan 8.290 nan 0.000 0.482 116 Y N 1.488 121.890 120.300 0.169 0.000 2.377 116 Y HA 0.619 5.170 4.550 0.001 0.000 0.339 116 Y C 0.231 176.210 175.900 0.131 0.000 1.011 116 Y CA -0.787 57.420 58.100 0.179 0.000 1.093 116 Y CB 1.981 40.595 38.460 0.256 0.000 1.201 116 Y HN 0.688 nan 8.280 nan 0.000 0.455 117 S N 4.698 120.058 115.700 -0.567 0.000 2.548 117 S HA 0.311 4.782 4.470 0.001 0.000 0.286 117 S C -1.281 173.102 174.600 -0.362 0.000 1.098 117 S CA -0.852 57.194 58.200 -0.256 0.000 0.930 117 S CB 0.945 64.069 63.200 -0.127 0.000 1.070 117 S HN 0.683 nan 8.310 nan 0.000 0.480 118 Y N 2.162 122.391 120.300 -0.118 0.000 2.916 118 Y HA 0.271 4.822 4.550 0.001 0.000 0.344 118 Y C 1.480 177.298 175.900 -0.136 0.000 1.282 118 Y CA 1.885 59.973 58.100 -0.021 0.000 1.604 118 Y CB -0.540 37.927 38.460 0.011 0.000 1.207 118 Y HN 1.418 nan 8.280 nan 0.000 0.561 119 G N 2.492 111.272 108.800 -0.034 0.000 2.316 119 G HA2 -0.028 3.933 3.960 0.001 0.000 0.203 119 G HA3 -0.028 3.933 3.960 0.001 0.000 0.203 119 G C 0.982 175.514 174.900 -0.612 0.000 0.999 119 G CA 0.375 45.401 45.100 -0.125 0.000 0.649 119 G HN 1.970 nan 8.290 nan 0.000 0.489 120 G N -0.458 107.959 108.800 -0.638 0.000 2.184 120 G HA2 -0.140 3.821 3.960 0.001 0.000 0.206 120 G HA3 -0.140 3.821 3.960 0.001 0.000 0.206 120 G C -0.190 174.406 174.900 -0.507 0.000 0.995 120 G CA 0.629 45.302 45.100 -0.712 0.000 0.651 120 G HN 0.853 nan 8.290 nan 0.000 0.511 121 D N 0.954 121.062 120.400 -0.487 0.000 2.389 121 D HA 0.472 5.113 4.640 0.001 0.000 0.247 121 D C 0.683 176.835 176.300 -0.247 0.000 1.128 121 D CA 0.157 53.990 54.000 -0.278 0.000 0.884 121 D CB 0.823 41.504 40.800 -0.199 0.000 1.194 121 D HN 0.121 nan 8.370 nan 0.000 0.441 122 I N 3.339 123.856 120.570 -0.088 0.000 2.354 122 I HA 0.225 4.396 4.170 0.001 0.000 0.292 122 I C 0.372 176.486 176.117 -0.005 0.000 0.989 122 I CA -0.704 60.597 61.300 0.002 0.000 1.188 122 I CB 0.801 38.850 38.000 0.082 0.000 1.342 122 I HN 0.353 nan 8.210 nan 0.000 0.457 123 N N 6.214 124.918 118.700 0.006 0.000 2.402 123 N HA 0.659 5.400 4.740 0.001 0.000 0.294 123 N C -1.247 174.270 175.510 0.011 0.000 1.203 123 N CA -0.593 52.456 53.050 -0.002 0.000 0.838 123 N CB 3.203 41.680 38.487 -0.015 0.000 1.306 123 N HN 0.361 nan 8.380 nan 0.000 0.510 124 I N -0.043 120.528 120.570 0.002 0.000 2.828 124 I HA 0.537 4.708 4.170 0.001 0.000 0.302 124 I C -1.081 175.033 176.117 -0.006 0.000 1.101 124 I CA -0.259 61.044 61.300 0.004 0.000 1.031 124 I CB 2.063 40.068 38.000 0.008 0.000 1.231 124 I HN 0.877 nan 8.210 nan 0.000 0.427 125 S N 4.760 120.454 115.700 -0.011 0.000 2.537 125 S HA 0.611 5.082 4.470 0.001 0.000 0.270 125 S C -1.255 173.330 174.600 -0.024 0.000 1.142 125 S CA -1.053 57.136 58.200 -0.018 0.000 0.870 125 S CB 1.212 64.398 63.200 -0.022 0.000 1.112 125 S HN 0.558 nan 8.310 nan 0.000 0.466 126 N N 1.037 119.721 118.700 -0.026 0.000 2.482 126 N HA 0.630 5.371 4.740 0.001 0.000 0.260 126 N C 0.800 176.285 175.510 -0.042 0.000 1.236 126 N CA 1.415 54.445 53.050 -0.034 0.000 0.938 126 N CB 0.722 39.191 38.487 -0.031 0.000 1.128 126 N HN 1.444 nan 8.380 nan 0.000 0.448 127 G N -0.146 108.622 108.800 -0.053 0.000 2.828 127 G HA2 -0.211 3.749 3.960 0.001 0.000 0.463 127 G HA3 -0.211 3.749 3.960 0.001 0.000 0.463 127 G C -0.664 174.200 174.900 -0.060 0.000 1.394 127 G CA -0.752 44.314 45.100 -0.056 0.000 0.862 127 G HN 0.486 nan 8.290 nan 0.000 0.540 128 L N 1.556 122.744 121.223 -0.060 0.000 2.356 128 L HA 0.370 4.711 4.340 0.001 0.000 0.282 128 L C 1.020 177.856 176.870 -0.058 0.000 1.132 128 L CA -0.394 54.408 54.840 -0.063 0.000 0.923 128 L CB 0.396 42.419 42.059 -0.061 0.000 1.278 128 L HN 0.475 nan 8.230 nan 0.000 0.436 129 S N 1.511 117.175 115.700 -0.061 0.000 2.592 129 S HA 0.377 4.847 4.470 0.001 0.000 0.271 129 S C 1.295 175.857 174.600 -0.064 0.000 1.326 129 S CA 0.199 58.366 58.200 -0.056 0.000 1.024 129 S CB 1.547 64.716 63.200 -0.052 0.000 0.921 129 S HN 0.888 nan 8.310 nan 0.000 0.527 130 G N 2.230 110.999 108.800 -0.051 0.000 3.152 130 G HA2 -0.185 3.776 3.960 0.001 0.000 0.407 130 G HA3 -0.185 3.776 3.960 0.001 0.000 0.407 130 G C 0.929 175.793 174.900 -0.060 0.000 0.933 130 G CA 1.297 46.367 45.100 -0.049 0.000 0.773 130 G HN 1.706 nan 8.290 nan 0.000 1.074 131 G N -3.097 105.660 108.800 -0.072 0.000 3.724 131 G HA2 0.549 4.509 3.960 0.001 0.000 0.212 131 G HA3 0.549 4.509 3.960 0.001 0.000 0.212 131 G C 0.699 175.555 174.900 -0.073 0.000 0.928 131 G CA 1.063 46.110 45.100 -0.088 0.000 0.879 131 G HN 2.376 nan 8.290 nan 0.000 0.424 137 S N -0.314 115.438 115.700 0.087 0.000 2.595 137 S HA 0.789 5.260 4.470 0.001 0.000 0.281 137 S C -0.626 174.065 174.600 0.151 0.000 1.117 137 S CA -0.484 57.800 58.200 0.140 0.000 0.873 137 S CB 1.543 64.821 63.200 0.129 0.000 1.108 137 S HN 1.102 nan 8.310 nan 0.000 0.477 138 F N 2.630 122.639 119.950 0.097 0.000 2.399 138 F HA 0.642 5.169 4.527 0.001 0.000 0.342 138 F C 0.249 176.099 175.800 0.083 0.000 1.106 138 F CA 0.491 58.535 58.000 0.073 0.000 1.196 138 F CB 0.966 40.000 39.000 0.056 0.000 1.163 138 F HN 0.967 nan 8.300 nan 0.000 0.547 139 S N 3.531 118.538 115.700 -1.154 0.000 2.550 139 S HA 0.603 5.073 4.470 0.001 0.000 0.270 139 S C -1.505 172.508 174.600 -0.977 0.000 1.145 139 S CA -0.938 56.785 58.200 -0.796 0.000 0.852 139 S CB 1.860 64.872 63.200 -0.312 0.000 1.119 139 S HN 0.710 nan 8.310 nan 0.000 0.465 140 E N 0.834 120.739 120.200 -0.492 0.000 2.293 140 E HA 0.685 5.036 4.350 0.001 0.000 0.270 140 E C -0.663 175.857 176.600 -0.133 0.000 0.879 140 E CA -0.368 55.881 56.400 -0.252 0.000 0.756 140 E CB 2.138 31.811 29.700 -0.046 0.000 1.208 140 E HN 0.914 nan 8.360 nan 0.000 0.428 141 T N 1.234 115.723 114.554 -0.109 0.000 2.950 141 T HA 0.772 5.123 4.350 0.001 0.000 0.288 141 T C 0.277 174.924 174.700 -0.089 0.000 1.035 141 T CA -0.925 61.120 62.100 -0.092 0.000 1.028 141 T CB 0.574 69.386 68.868 -0.094 0.000 1.109 141 T HN 0.507 nan 8.240 nan 0.000 0.514 142 I N -0.490 120.019 120.570 -0.102 0.000 2.545 142 I HA 0.799 4.969 4.170 0.001 0.000 0.292 142 I C -1.244 174.783 176.117 -0.150 0.000 1.040 142 I CA -0.993 60.227 61.300 -0.134 0.000 1.068 142 I CB 2.089 39.991 38.000 -0.164 0.000 1.251 142 I HN 0.626 nan 8.210 nan 0.000 0.424 143 N N 5.096 123.711 118.700 -0.141 0.000 2.549 143 N HA 0.510 5.250 4.740 0.001 0.000 0.290 143 N C -1.906 173.551 175.510 -0.088 0.000 1.122 143 N CA -0.521 52.442 53.050 -0.146 0.000 0.885 143 N CB 1.373 39.798 38.487 -0.102 0.000 1.455 143 N HN 0.729 nan 8.380 nan 0.000 0.521 144 Y N 0.208 120.406 120.300 -0.170 0.000 2.544 144 Y HA 0.586 5.137 4.550 0.001 0.000 0.342 144 Y C -1.077 174.806 175.900 -0.030 0.000 1.062 144 Y CA -1.038 56.972 58.100 -0.150 0.000 1.023 144 Y CB 1.150 39.458 38.460 -0.253 0.000 1.308 144 Y HN 0.083 nan 8.280 nan 0.000 0.457 145 K N 2.602 123.123 120.400 0.201 0.000 2.130 145 K HA 0.355 4.676 4.320 0.001 0.000 0.268 145 K C -0.743 176.034 176.600 0.295 0.000 0.983 145 K CA -0.783 55.603 56.287 0.165 0.000 0.893 145 K CB 1.488 34.038 32.500 0.083 0.000 1.066 145 K HN 0.930 nan 8.250 nan 0.000 0.450 146 Q N 0.679 120.619 119.800 0.233 0.000 2.275 146 Q HA 0.147 4.487 4.340 0.001 0.000 0.314 146 Q C -0.788 175.313 176.000 0.168 0.000 0.851 146 Q CA -0.377 55.541 55.803 0.192 0.000 1.083 146 Q CB 0.385 29.319 28.738 0.327 0.000 1.341 146 Q HN 0.523 nan 8.270 nan 0.000 0.402 147 E N 1.004 121.213 120.200 0.015 0.000 2.558 147 E HA -0.022 4.328 4.350 0.001 0.000 0.255 147 E C -0.272 176.328 176.600 0.000 0.000 0.968 147 E CA 1.212 57.461 56.400 -0.252 0.000 0.939 147 E CB 0.258 29.594 29.700 -0.605 0.000 0.921 147 E HN 0.562 nan 8.360 nan 0.000 0.477 148 S N 1.082 116.822 115.700 0.065 0.000 2.765 148 S HA -0.219 4.252 4.470 0.001 0.000 0.266 148 S C -0.532 174.254 174.600 0.310 0.000 1.302 148 S CA 1.115 59.446 58.200 0.219 0.000 1.274 148 S CB -1.363 61.941 63.200 0.174 0.000 1.559 148 S HN 0.593 nan 8.310 nan 0.000 0.658 149 Y N 0.800 121.205 120.300 0.174 0.000 2.568 149 Y HA 0.784 5.334 4.550 0.001 0.000 0.327 149 Y C 0.502 176.512 175.900 0.183 0.000 1.163 149 Y CA -1.236 56.972 58.100 0.180 0.000 1.219 149 Y CB 0.777 39.293 38.460 0.092 0.000 1.308 149 Y HN 0.221 nan 8.280 nan 0.000 0.503 150 R N -0.098 120.542 120.500 0.234 0.000 2.621 150 R HA 0.560 4.900 4.340 0.001 0.000 0.284 150 R C -1.580 174.813 176.300 0.155 0.000 0.998 150 R CA -0.463 55.705 56.100 0.113 0.000 0.895 150 R CB 1.514 31.702 30.300 -0.187 0.000 1.195 150 R HN 0.717 nan 8.270 nan 0.000 0.450 151 T N 2.321 117.001 114.554 0.210 0.000 2.837 151 T HA 0.434 4.784 4.350 0.001 0.000 0.285 151 T C -0.771 174.064 174.700 0.225 0.000 0.984 151 T CA -0.389 61.886 62.100 0.292 0.000 1.049 151 T CB 1.250 70.399 68.868 0.468 0.000 0.947 151 T HN 0.688 nan 8.240 nan 0.000 0.472 152 S N 2.867 118.697 115.700 0.216 0.000 2.556 152 S HA 0.635 5.105 4.470 0.001 0.000 0.271 152 S C -1.052 173.623 174.600 0.125 0.000 1.135 152 S CA -1.145 57.142 58.200 0.146 0.000 0.858 152 S CB 0.956 64.196 63.200 0.067 0.000 1.114 152 S HN 0.374 nan 8.310 nan 0.000 0.468 153 L N 2.474 123.731 121.223 0.058 0.000 2.397 153 L HA 0.393 4.733 4.340 0.001 0.000 0.271 153 L C 0.765 177.558 176.870 -0.128 0.000 1.148 153 L CA 0.267 55.044 54.840 -0.106 0.000 0.825 153 L CB 0.448 42.427 42.059 -0.133 0.000 1.117 153 L HN 0.900 nan 8.230 nan 0.000 0.456 154 D N 1.636 121.901 120.400 -0.225 0.000 2.414 154 D HA -0.054 4.587 4.640 0.001 0.000 0.242 154 D C 0.784 177.002 176.300 -0.137 0.000 1.129 154 D CA 0.046 53.952 54.000 -0.158 0.000 0.885 154 D CB 1.231 41.911 40.800 -0.200 0.000 1.198 154 D HN 0.253 nan 8.370 nan 0.000 0.437 155 K N 2.724 123.075 120.400 -0.080 0.000 2.504 155 K HA 0.011 4.332 4.320 0.001 0.000 0.195 155 K C 1.710 178.275 176.600 -0.057 0.000 1.036 155 K CA 0.558 56.811 56.287 -0.056 0.000 0.984 155 K CB -0.164 32.318 32.500 -0.030 0.000 0.788 155 K HN 0.455 nan 8.250 nan 0.000 0.488 156 R N 0.281 120.735 120.500 -0.078 0.000 2.317 156 R HA 0.097 4.438 4.340 0.001 0.000 0.208 156 R C 0.343 176.590 176.300 -0.087 0.000 0.914 156 R CA 0.091 56.153 56.100 -0.063 0.000 1.060 156 R CB 0.093 30.357 30.300 -0.060 0.000 1.015 156 R HN 0.152 nan 8.270 nan 0.000 0.498 157 T N 2.773 117.235 114.554 -0.153 0.000 2.905 157 T HA -0.000 4.350 4.350 0.001 0.000 0.299 157 T C 0.244 174.905 174.700 -0.065 0.000 1.024 157 T CA 0.306 62.278 62.100 -0.213 0.000 1.151 157 T CB 0.220 68.858 68.868 -0.383 0.000 0.987 157 T HN 0.456 nan 8.240 nan 0.000 0.535 158 N N 1.507 120.206 118.700 -0.003 0.000 3.588 158 N HA 0.193 4.933 4.740 0.001 0.000 0.340 158 N C 0.534 176.199 175.510 0.258 0.000 1.609 158 N CA -1.109 52.046 53.050 0.175 0.000 0.811 158 N CB -0.179 38.486 38.487 0.296 0.000 2.184 158 N HN 0.333 nan 8.380 nan 0.000 0.577 159 F N -0.767 119.199 119.950 0.027 0.000 2.451 159 F HA 0.409 4.937 4.527 0.001 0.000 0.299 159 F C 0.933 176.761 175.800 0.046 0.000 1.101 159 F CA 0.756 58.783 58.000 0.046 0.000 1.436 159 F CB -0.556 38.467 39.000 0.039 0.000 1.074 159 F HN 0.271 nan 8.300 nan 0.000 0.553 160 K N 0.450 120.642 120.400 -0.346 0.000 2.438 160 K HA 0.244 4.565 4.320 0.001 0.000 0.206 160 K C -0.187 176.317 176.600 -0.160 0.000 1.081 160 K CA 0.047 56.128 56.287 -0.342 0.000 1.053 160 K CB 1.049 33.180 32.500 -0.615 0.000 0.908 160 K HN 0.347 nan 8.250 nan 0.000 0.556 161 K N 1.034 121.364 120.400 -0.117 0.000 2.542 161 K HA 0.444 4.765 4.320 0.001 0.000 0.259 161 K C -1.531 174.953 176.600 -0.195 0.000 0.932 161 K CA -0.485 55.733 56.287 -0.116 0.000 0.820 161 K CB 1.594 34.029 32.500 -0.108 0.000 1.345 161 K HN -0.120 nan 8.250 nan 0.000 0.432 162 I N 1.579 121.985 120.570 -0.274 0.000 2.608 162 I HA 0.605 4.775 4.170 0.001 0.000 0.295 162 I C -0.082 175.654 176.117 -0.635 0.000 1.049 162 I CA -0.999 59.944 61.300 -0.596 0.000 1.063 162 I CB 2.436 40.002 38.000 -0.723 0.000 1.248 162 I HN 0.752 nan 8.210 nan 0.000 0.424 163 G N 4.143 112.427 108.800 -0.859 0.000 2.733 163 G HA2 0.612 4.573 3.960 0.001 0.000 0.297 163 G HA3 0.612 4.573 3.960 0.001 0.000 0.297 163 G C -2.212 172.279 174.900 -0.682 0.000 1.422 163 G CA -0.419 44.342 45.100 -0.564 0.000 0.942 163 G HN 0.486 nan 8.290 nan 0.000 0.510 164 W N 1.031 122.150 121.300 -0.301 0.000 2.839 164 W HA 0.390 5.050 4.660 0.001 0.000 0.334 164 W C -1.238 175.155 176.519 -0.209 0.000 1.064 164 W CA -0.702 56.468 57.345 -0.292 0.000 1.236 164 W CB 2.691 31.800 29.460 -0.585 0.000 1.405 164 W HN 0.348 nan 8.180 nan 0.000 0.478 165 D N 2.093 122.565 120.400 0.121 0.000 2.217 165 D HA 0.384 5.025 4.640 0.001 0.000 0.243 165 D C -0.651 175.735 176.300 0.144 0.000 1.054 165 D CA -0.411 53.644 54.000 0.092 0.000 0.838 165 D CB 3.151 43.981 40.800 0.051 0.000 1.162 165 D HN -0.093 nan 8.370 nan 0.000 0.472 166 V N 2.744 122.740 119.914 0.137 0.000 2.325 166 V HA 0.254 4.374 4.120 0.001 0.000 0.280 166 V C 0.098 176.336 176.094 0.239 0.000 1.016 166 V CA -0.620 61.765 62.300 0.141 0.000 0.818 166 V CB 1.463 33.216 31.823 -0.116 0.000 1.019 166 V HN 0.428 nan 8.190 nan 0.000 0.434 167 E N 3.110 123.436 120.200 0.210 0.000 2.227 167 E HA 0.765 5.116 4.350 0.001 0.000 0.268 167 E C 0.101 176.638 176.600 -0.105 0.000 0.907 167 E CA -0.830 55.651 56.400 0.135 0.000 0.786 167 E CB 2.096 31.825 29.700 0.048 0.000 1.191 167 E HN 0.772 nan 8.360 nan 0.000 0.411 168 A N 3.220 125.770 122.820 -0.450 0.000 2.587 168 A HA -0.067 4.253 4.320 0.001 0.000 0.235 168 A C 0.201 177.660 177.584 -0.209 0.000 1.044 168 A CA 0.835 52.357 52.037 -0.859 0.000 0.754 168 A CB 0.021 18.918 19.000 -0.172 0.000 0.968 168 A HN 0.919 nan 8.150 nan 0.000 0.509 169 H N 1.622 120.522 119.070 -0.284 0.000 2.276 169 H HA 0.176 4.732 4.556 0.001 0.000 0.199 169 H C -0.132 175.181 175.328 -0.023 0.000 0.867 169 H CA 0.688 56.690 56.048 -0.077 0.000 0.948 169 H CB 0.443 30.204 29.762 -0.002 0.000 1.251 169 H HN 0.724 nan 8.280 nan 0.000 0.388 170 K N 1.783 122.141 120.400 -0.070 0.000 2.701 170 K HA 0.357 4.678 4.320 0.001 0.000 0.212 170 K C -1.417 175.173 176.600 -0.016 0.000 1.035 170 K CA -0.353 55.875 56.287 -0.099 0.000 1.048 170 K CB 1.075 33.545 32.500 -0.050 0.000 1.234 170 K HN 0.062 nan 8.250 nan 0.000 0.540 171 I N 3.701 124.244 120.570 -0.044 0.000 2.315 171 I HA 0.258 4.428 4.170 0.001 0.000 0.291 171 I C -0.028 176.101 176.117 0.019 0.000 1.006 171 I CA -0.922 60.364 61.300 -0.023 0.000 1.265 171 I CB 1.243 39.164 38.000 -0.131 0.000 1.387 171 I HN 0.401 nan 8.210 nan 0.000 0.475 172 M N 5.622 125.249 119.600 0.044 0.000 2.277 172 M HA 0.238 4.718 4.480 0.001 0.000 0.350 172 M C -0.253 176.122 176.300 0.124 0.000 1.180 172 M CA -0.109 55.241 55.300 0.082 0.000 1.103 172 M CB 0.716 33.355 32.600 0.066 0.000 1.577 172 M HN 0.495 nan 8.290 nan 0.000 0.459 173 N N 2.372 121.198 118.700 0.211 0.000 2.569 173 N HA 0.207 4.948 4.740 0.001 0.000 0.254 173 N C -0.853 174.774 175.510 0.194 0.000 1.004 173 N CA -0.197 52.956 53.050 0.170 0.000 0.904 173 N CB 0.335 38.904 38.487 0.136 0.000 1.165 173 N HN 0.629 nan 8.380 nan 0.000 0.513 174 N N 2.888 121.671 118.700 0.139 0.000 2.705 174 N HA -0.195 4.546 4.740 0.001 0.000 0.255 174 N C 0.908 176.572 175.510 0.257 0.000 1.008 174 N CA 1.584 54.728 53.050 0.157 0.000 0.742 174 N CB -1.064 37.490 38.487 0.113 0.000 0.906 174 N HN 1.000 nan 8.380 nan 0.000 0.541 175 G N -3.130 105.785 108.800 0.192 0.000 2.212 175 G HA2 -0.336 3.625 3.960 0.001 0.000 0.266 175 G HA3 -0.336 3.625 3.960 0.001 0.000 0.266 175 G C 0.002 174.990 174.900 0.146 0.000 0.978 175 G CA 0.517 45.704 45.100 0.146 0.000 0.632 175 G HN 0.399 nan 8.290 nan 0.000 0.537 176 W N 0.370 121.681 121.300 0.018 0.000 2.512 176 W HA 0.646 5.306 4.660 0.001 0.000 0.335 176 W C 0.775 177.200 176.519 -0.157 0.000 1.088 176 W CA 0.926 58.266 57.345 -0.009 0.000 1.236 176 W CB 1.639 31.176 29.460 0.129 0.000 1.307 176 W HN 1.059 nan 8.180 nan 0.000 0.567 177 G N 1.796 110.413 108.800 -0.306 0.000 2.280 177 G HA2 0.020 3.980 3.960 0.001 0.000 0.277 177 G HA3 0.020 3.980 3.960 0.001 0.000 0.277 177 G C -2.855 171.810 174.900 -0.392 0.000 1.288 177 G CA -1.210 43.450 45.100 -0.733 0.000 1.075 177 G HN 0.374 nan 8.290 nan 0.000 0.480 178 P HA 0.557 nan 4.420 nan 0.000 0.275 178 P C -1.245 175.852 177.300 -0.338 0.000 1.227 178 P CA 0.074 63.021 63.100 -0.254 0.000 0.781 178 P CB 0.616 32.228 31.700 -0.147 0.000 0.906 179 Y N 0.284 120.532 120.300 -0.086 0.000 2.545 179 Y HA 0.693 5.244 4.550 0.001 0.000 0.324 179 Y C 1.330 177.147 175.900 -0.138 0.000 1.220 179 Y CA 0.105 58.141 58.100 -0.106 0.000 1.290 179 Y CB 1.550 39.918 38.460 -0.153 0.000 1.355 179 Y HN 0.629 nan 8.280 nan 0.000 0.516 180 G N -0.400 108.461 108.800 0.102 0.000 2.827 180 G HA2 0.345 4.305 3.960 0.001 0.000 0.296 180 G HA3 0.345 4.305 3.960 0.001 0.000 0.296 180 G C -0.243 174.724 174.900 0.112 0.000 1.362 180 G CA -1.005 44.127 45.100 0.053 0.000 0.809 180 G HN 0.514 nan 8.290 nan 0.000 0.522 181 R N -0.441 120.159 120.500 0.167 0.000 2.152 181 R HA 0.012 4.353 4.340 0.001 0.000 0.232 181 R C 0.222 176.607 176.300 0.141 0.000 1.117 181 R CA 1.370 57.601 56.100 0.218 0.000 0.981 181 R CB 0.176 30.573 30.300 0.162 0.000 0.870 181 R HN 0.373 nan 8.270 nan 0.000 0.451 182 D N 0.061 120.527 120.400 0.110 0.000 2.538 182 D HA 0.108 4.748 4.640 0.001 0.000 0.231 182 D C -0.548 175.833 176.300 0.135 0.000 1.229 182 D CA 0.056 54.113 54.000 0.095 0.000 0.828 182 D CB 0.774 41.615 40.800 0.070 0.000 1.035 182 D HN -0.037 nan 8.370 nan 0.000 0.495 183 S N 1.018 116.814 115.700 0.159 0.000 2.552 183 S HA 0.028 4.499 4.470 0.001 0.000 0.289 183 S C -0.308 174.446 174.600 0.256 0.000 1.304 183 S CA 0.040 58.374 58.200 0.224 0.000 1.063 183 S CB 0.493 63.883 63.200 0.317 0.000 0.848 183 S HN 0.307 nan 8.310 nan 0.000 0.499 184 Y N 3.150 123.534 120.300 0.140 0.000 2.446 184 Y HA 0.527 5.077 4.550 0.001 0.000 0.345 184 Y C -0.592 175.425 175.900 0.194 0.000 0.984 184 Y CA -0.861 57.316 58.100 0.129 0.000 1.058 184 Y CB 1.235 39.739 38.460 0.073 0.000 1.220 184 Y HN 0.730 nan 8.280 nan 0.000 0.455 185 H N 3.977 122.627 119.070 -0.701 0.000 3.017 185 H HA 0.211 4.767 4.556 0.001 0.000 0.340 185 H C 0.201 175.102 175.328 -0.711 0.000 1.014 185 H CA 0.277 55.983 56.048 -0.569 0.000 1.341 185 H CB 2.246 31.953 29.762 -0.091 0.000 1.739 185 H HN 0.828 nan 8.280 nan 0.000 0.506 186 S N 2.295 117.583 115.700 -0.686 0.000 2.402 186 S HA -0.154 4.317 4.470 0.001 0.000 0.233 186 S C 1.186 175.750 174.600 -0.060 0.000 1.030 186 S CA 1.935 59.965 58.200 -0.284 0.000 1.003 186 S CB -0.017 63.091 63.200 -0.154 0.000 0.813 186 S HN 0.579 nan 8.310 nan 0.000 0.477 187 T N 0.028 114.630 114.554 0.080 0.000 3.044 187 T HA 0.235 4.585 4.350 0.001 0.000 0.237 187 T C 0.867 175.372 174.700 -0.326 0.000 1.001 187 T CA 0.548 62.518 62.100 -0.217 0.000 1.160 187 T CB -0.277 68.262 68.868 -0.548 0.000 0.889 187 T HN 0.499 nan 8.240 nan 0.000 0.442 188 Y N 1.590 121.873 120.300 -0.028 0.000 2.466 188 Y HA 0.437 4.987 4.550 0.001 0.000 0.272 188 Y C 1.757 177.651 175.900 -0.011 0.000 1.169 188 Y CA -0.246 57.795 58.100 -0.097 0.000 1.285 188 Y CB -0.536 37.697 38.460 -0.380 0.000 1.078 188 Y HN 0.409 nan 8.280 nan 0.000 0.523 189 G N 1.042 109.909 108.800 0.112 0.000 2.539 189 G HA2 -0.345 3.616 3.960 0.001 0.000 0.256 189 G HA3 -0.345 3.616 3.960 0.001 0.000 0.256 189 G C -0.358 174.587 174.900 0.076 0.000 1.233 189 G CA -0.204 44.946 45.100 0.083 0.000 0.936 189 G HN 0.342 nan 8.290 nan 0.000 0.571 190 N N 1.845 120.570 118.700 0.040 0.000 2.415 190 N HA 0.269 5.010 4.740 0.001 0.000 0.246 190 N C 0.834 176.348 175.510 0.006 0.000 1.078 190 N CA 0.249 53.319 53.050 0.034 0.000 0.942 190 N CB 0.622 39.135 38.487 0.042 0.000 1.140 190 N HN 0.604 nan 8.380 nan 0.000 0.501 191 E N 3.429 123.496 120.200 -0.222 0.000 2.403 191 E HA -0.011 4.340 4.350 0.001 0.000 0.188 191 E C 1.411 177.593 176.600 -0.696 0.000 1.056 191 E CA -0.219 55.979 56.400 -0.337 0.000 0.892 191 E CB 0.211 29.676 29.700 -0.392 0.000 1.049 191 E HN 0.659 nan 8.360 nan 0.000 0.465 192 M N 0.192 119.312 119.600 -0.800 0.000 2.103 192 M HA -0.226 4.255 4.480 0.001 0.000 0.255 192 M C 0.424 176.171 176.300 -0.922 0.000 1.074 192 M CA 1.923 56.639 55.300 -0.972 0.000 1.090 192 M CB 0.106 32.125 32.600 -0.969 0.000 1.325 192 M HN 0.110 nan 8.290 nan 0.000 0.403 193 F N -0.355 119.151 119.950 -0.740 0.000 2.735 193 F HA 0.398 4.925 4.527 0.001 0.000 0.304 193 F C 0.063 175.792 175.800 -0.118 0.000 1.119 193 F CA -0.687 56.966 58.000 -0.579 0.000 1.280 193 F CB -0.214 38.312 39.000 -0.790 0.000 0.994 193 F HN 0.006 nan 8.300 nan 0.000 0.520 194 L N 0.060 121.356 121.223 0.122 0.000 2.417 194 L HA 0.345 4.686 4.340 0.001 0.000 0.268 194 L C 1.490 178.351 176.870 -0.014 0.000 1.158 194 L CA 0.172 55.124 54.840 0.186 0.000 0.819 194 L CB 1.326 43.431 42.059 0.077 0.000 1.112 194 L HN 0.394 nan 8.230 nan 0.000 0.458 195 G N 2.142 110.866 108.800 -0.126 0.000 2.556 195 G HA2 -0.114 3.847 3.960 0.001 0.000 0.215 195 G HA3 -0.114 3.847 3.960 0.001 0.000 0.215 195 G C 0.302 175.076 174.900 -0.209 0.000 1.258 195 G CA 0.709 45.701 45.100 -0.180 0.000 0.811 195 G HN 0.550 nan 8.290 nan 0.000 0.557 196 S N -2.265 113.277 115.700 -0.262 0.000 2.541 196 S HA 0.458 4.928 4.470 0.001 0.000 0.271 196 S C 0.780 175.318 174.600 -0.104 0.000 1.133 196 S CA -0.553 57.525 58.200 -0.203 0.000 0.876 196 S CB 1.719 64.835 63.200 -0.140 0.000 1.105 196 S HN 0.298 nan 8.310 nan 0.000 0.470 197 R N 0.987 121.432 120.500 -0.092 0.000 2.148 197 R HA 0.082 4.422 4.340 0.001 0.000 0.227 197 R C 0.698 177.251 176.300 0.423 0.000 1.103 197 R CA 1.007 57.160 56.100 0.087 0.000 0.983 197 R CB -0.006 30.116 30.300 -0.298 0.000 0.874 197 R HN 0.500 nan 8.270 nan 0.000 0.451 198 Q N -0.036 119.946 119.800 0.304 0.000 2.155 198 Q HA 0.170 4.511 4.340 0.001 0.000 0.220 198 Q C -0.199 176.006 176.000 0.341 0.000 0.819 198 Q CA -0.066 55.973 55.803 0.393 0.000 1.032 198 Q CB 1.284 30.157 28.738 0.225 0.000 1.151 198 Q HN 0.026 nan 8.270 nan 0.000 0.487 199 S N 1.125 117.013 115.700 0.312 0.000 2.561 199 S HA -0.027 4.443 4.470 0.001 0.000 0.294 199 S C 1.016 175.727 174.600 0.185 0.000 1.294 199 S CA 0.171 58.446 58.200 0.124 0.000 1.055 199 S CB 0.324 63.416 63.200 -0.180 0.000 0.819 199 S HN 0.445 nan 8.310 nan 0.000 0.503 200 N N 3.215 121.927 118.700 0.019 0.000 2.336 200 N HA 0.116 4.856 4.740 0.001 0.000 0.189 200 N C 0.135 175.607 175.510 -0.063 0.000 1.113 200 N CA -0.152 52.864 53.050 -0.057 0.000 0.858 200 N CB 0.072 38.531 38.487 -0.046 0.000 0.970 200 N HN 0.546 nan 8.380 nan 0.000 0.471 201 L N 0.728 121.919 121.223 -0.053 0.000 2.469 201 L HA 0.196 4.536 4.340 0.001 0.000 0.253 201 L C 0.587 177.438 176.870 -0.032 0.000 1.143 201 L CA -0.886 53.911 54.840 -0.071 0.000 0.804 201 L CB 0.197 42.185 42.059 -0.118 0.000 1.214 201 L HN 0.076 nan 8.230 nan 0.000 0.476 202 N N 0.038 118.716 118.700 -0.037 0.000 2.415 202 N HA 0.050 4.790 4.740 0.001 0.000 0.248 202 N C 0.692 176.188 175.510 -0.023 0.000 1.271 202 N CA 0.441 53.501 53.050 0.016 0.000 0.913 202 N CB 0.993 39.485 38.487 0.008 0.000 1.129 202 N HN 0.709 nan 8.380 nan 0.000 0.444 203 A N 1.443 124.339 122.820 0.127 0.000 1.908 203 A HA -0.106 4.215 4.320 0.001 0.000 0.218 203 A C 1.999 179.457 177.584 -0.210 0.000 1.181 203 A CA 2.081 54.102 52.037 -0.026 0.000 0.627 203 A CB -1.196 17.987 19.000 0.305 0.000 0.818 203 A HN 0.725 nan 8.150 nan 0.000 0.445 204 G N -1.301 107.512 108.800 0.022 0.000 2.470 204 G HA2 -0.151 3.810 3.960 0.001 0.000 0.220 204 G HA3 -0.151 3.810 3.960 0.001 0.000 0.220 204 G C 1.422 176.371 174.900 0.082 0.000 1.121 204 G CA 0.966 46.153 45.100 0.144 0.000 0.766 204 G HN 0.674 nan 8.290 nan 0.000 0.553 205 Q N -0.827 118.930 119.800 -0.072 0.000 2.282 205 Q HA 0.113 4.454 4.340 0.001 0.000 0.206 205 Q C 0.625 176.495 176.000 -0.216 0.000 0.878 205 Q CA -0.268 55.487 55.803 -0.078 0.000 0.944 205 Q CB 0.412 29.106 28.738 -0.073 0.000 1.100 205 Q HN 0.293 nan 8.270 nan 0.000 0.509 206 N N 0.474 118.874 118.700 -0.501 0.000 3.209 206 N HA 0.152 4.892 4.740 0.001 0.000 0.309 206 N C -1.639 173.454 175.510 -0.696 0.000 1.384 206 N CA -0.022 52.613 53.050 -0.692 0.000 1.173 206 N CB 0.026 37.779 38.487 -1.225 0.000 1.460 206 N HN -0.093 nan 8.380 nan 0.000 0.534 207 F N -0.299 119.597 119.950 -0.089 0.000 2.593 207 F HA 0.415 4.942 4.527 0.001 0.000 0.320 207 F C 0.072 175.852 175.800 -0.034 0.000 1.060 207 F CA -1.321 56.690 58.000 0.019 0.000 0.940 207 F CB 0.761 39.850 39.000 0.149 0.000 1.268 207 F HN -0.123 nan 8.300 nan 0.000 0.475 208 L N 2.356 123.703 121.223 0.207 0.000 2.525 208 L HA 0.073 4.413 4.340 0.001 0.000 0.278 208 L C 0.634 177.519 176.870 0.025 0.000 1.218 208 L CA 0.269 55.159 54.840 0.084 0.000 0.878 208 L CB 0.009 42.141 42.059 0.122 0.000 1.127 208 L HN 0.482 nan 8.230 nan 0.000 0.492 209 E N 3.378 123.588 120.200 0.018 0.000 2.502 209 E HA -0.198 4.153 4.350 0.001 0.000 0.261 209 E C 0.524 177.104 176.600 -0.034 0.000 0.974 209 E CA 0.419 56.831 56.400 0.020 0.000 0.936 209 E CB 0.351 30.082 29.700 0.051 0.000 0.926 209 E HN 0.723 nan 8.360 nan 0.000 0.459 210 Y N 5.348 125.516 120.300 -0.221 0.000 2.102 210 Y HA -0.321 4.230 4.550 0.001 0.000 0.280 210 Y C 1.703 177.362 175.900 -0.402 0.000 1.178 210 Y CA 2.560 60.417 58.100 -0.405 0.000 1.146 210 Y CB -0.189 37.986 38.460 -0.475 0.000 0.968 210 Y HN 0.727 nan 8.280 nan 0.000 0.504 211 H N -0.687 118.395 119.070 0.021 0.000 2.559 211 H HA 0.022 4.578 4.556 0.001 0.000 0.273 211 H C 1.636 176.899 175.328 -0.107 0.000 1.000 211 H CA 1.017 57.026 56.048 -0.065 0.000 1.195 211 H CB 0.068 29.862 29.762 0.052 0.000 1.368 211 H HN 0.341 nan 8.280 nan 0.000 0.592 212 K N -0.137 120.249 120.400 -0.024 0.000 2.361 212 K HA 0.133 4.453 4.320 0.001 0.000 0.194 212 K C 0.086 176.656 176.600 -0.050 0.000 1.032 212 K CA 0.061 56.340 56.287 -0.012 0.000 1.048 212 K CB 0.516 33.030 32.500 0.023 0.000 0.842 212 K HN 0.209 nan 8.250 nan 0.000 0.526 213 M N 1.550 121.052 119.600 -0.163 0.000 2.228 213 M HA 0.165 4.646 4.480 0.001 0.000 0.326 213 M C -2.268 173.941 176.300 -0.151 0.000 1.122 213 M CA -1.995 53.209 55.300 -0.159 0.000 1.161 213 M CB 0.116 32.432 32.600 -0.473 0.000 1.437 213 M HN -0.286 nan 8.290 nan 0.000 0.465 214 P HA -0.010 nan 4.420 nan 0.000 0.269 214 P C 0.580 177.814 177.300 -0.111 0.000 1.209 214 P CA -0.211 62.888 63.100 -0.002 0.000 0.776 214 P CB 0.460 32.295 31.700 0.226 0.000 0.876 215 V N 3.018 122.857 119.914 -0.125 0.000 2.392 215 V HA -0.232 3.889 4.120 0.001 0.000 0.249 215 V C 2.135 178.146 176.094 -0.138 0.000 1.059 215 V CA 1.819 64.030 62.300 -0.149 0.000 1.051 215 V CB -1.083 30.686 31.823 -0.090 0.000 0.658 215 V HN 0.551 nan 8.190 nan 0.000 0.455 216 L N -0.355 120.753 121.223 -0.191 0.000 2.275 216 L HA -0.089 4.252 4.340 0.001 0.000 0.215 216 L C 2.429 179.277 176.870 -0.036 0.000 1.119 216 L CA 1.278 55.952 54.840 -0.277 0.000 0.790 216 L CB -0.704 40.809 42.059 -0.910 0.000 0.919 216 L HN 0.344 nan 8.230 nan 0.000 0.443 217 S N 0.627 116.395 115.700 0.114 0.000 2.406 217 S HA -0.073 4.397 4.470 0.001 0.000 0.224 217 S C 1.749 176.408 174.600 0.098 0.000 1.030 217 S CA 1.055 59.485 58.200 0.383 0.000 0.958 217 S CB 0.026 63.482 63.200 0.426 0.000 0.811 217 S HN 0.498 nan 8.310 nan 0.000 0.489 218 R N 0.912 121.261 120.500 -0.251 0.000 2.446 218 R HA 0.456 4.796 4.340 0.001 0.000 0.254 218 R C 1.144 177.278 176.300 -0.278 0.000 0.918 218 R CA 0.417 56.179 56.100 -0.563 0.000 1.069 218 R CB -0.783 28.674 30.300 -1.405 0.000 1.194 218 R HN 0.233 nan 8.270 nan 0.000 0.534 219 G N -0.079 108.633 108.800 -0.147 0.000 3.345 219 G HA2 0.350 4.310 3.960 0.001 0.000 0.202 219 G HA3 0.350 4.310 3.960 0.001 0.000 0.202 219 G C -0.898 174.077 174.900 0.126 0.000 1.740 219 G CA -0.601 44.533 45.100 0.056 0.000 0.806 219 G HN 0.257 nan 8.290 nan 0.000 0.718 220 N N -1.483 117.288 118.700 0.119 0.000 2.262 220 N HA 0.545 5.286 4.740 0.001 0.000 0.295 220 N C -1.925 173.611 175.510 0.044 0.000 1.161 220 N CA -0.543 52.590 53.050 0.138 0.000 0.767 220 N CB 2.766 41.344 38.487 0.151 0.000 1.499 220 N HN 0.289 nan 8.380 nan 0.000 0.476 221 F N 1.175 120.970 119.950 -0.259 0.000 2.444 221 F HA 0.502 5.030 4.527 0.001 0.000 0.342 221 F C -0.846 174.767 175.800 -0.311 0.000 1.121 221 F CA -1.069 56.625 58.000 -0.510 0.000 0.997 221 F CB 0.972 39.212 39.000 -1.266 0.000 1.130 221 F HN 0.365 nan 8.300 nan 0.000 0.454 222 N N 8.243 126.535 118.700 -0.680 0.000 2.816 222 N HA 0.247 4.988 4.740 0.001 0.000 0.236 222 N C -2.817 172.081 175.510 -1.020 0.000 1.076 222 N CA -1.169 51.517 53.050 -0.607 0.000 0.902 222 N CB 1.215 39.536 38.487 -0.277 0.000 1.149 222 N HN 0.352 nan 8.380 nan 0.000 0.506 223 P HA 0.165 nan 4.420 nan 0.000 0.272 223 P C -0.680 176.200 177.300 -0.700 0.000 1.223 223 P CA 0.091 62.450 63.100 -1.234 0.000 0.784 223 P CB 1.442 32.691 31.700 -0.751 0.000 0.923 224 E N 1.466 121.140 120.200 -0.877 0.000 2.432 224 E HA 0.376 4.726 4.350 0.001 0.000 0.272 224 E C -1.298 174.765 176.600 -0.894 0.000 0.937 224 E CA -0.181 55.892 56.400 -0.545 0.000 0.812 224 E CB 0.734 30.275 29.700 -0.265 0.000 1.377 224 E HN 0.344 nan 8.360 nan 0.000 0.399 225 F N 1.644 121.372 119.950 -0.369 0.000 2.603 225 F HA 0.612 5.140 4.527 0.001 0.000 0.317 225 F C -0.081 175.525 175.800 -0.324 0.000 1.066 225 F CA -0.842 56.802 58.000 -0.593 0.000 0.941 225 F CB 1.685 39.901 39.000 -1.307 0.000 1.291 225 F HN 0.191 nan 8.300 nan 0.000 0.472 226 I N 1.012 121.585 120.570 0.006 0.000 2.533 226 I HA 0.596 4.767 4.170 0.001 0.000 0.290 226 I C -0.337 176.044 176.117 0.441 0.000 1.056 226 I CA -0.618 60.787 61.300 0.175 0.000 1.057 226 I CB 2.168 40.253 38.000 0.142 0.000 1.240 226 I HN 0.707 nan 8.210 nan 0.000 0.423 227 G N 5.031 114.054 108.800 0.372 0.000 2.470 227 G HA2 0.583 4.543 3.960 0.001 0.000 0.320 227 G HA3 0.583 4.543 3.960 0.001 0.000 0.320 227 G C -1.088 173.973 174.900 0.270 0.000 1.245 227 G CA -0.515 44.828 45.100 0.405 0.000 0.935 227 G HN 0.466 nan 8.290 nan 0.000 0.476 228 V N 2.052 122.139 119.914 0.289 0.000 2.409 228 V HA 0.857 4.978 4.120 0.001 0.000 0.291 228 V C -1.000 175.246 176.094 0.252 0.000 1.020 228 V CA -0.921 61.525 62.300 0.243 0.000 0.848 228 V CB 0.925 32.891 31.823 0.238 0.000 0.990 228 V HN 0.461 nan 8.190 nan 0.000 0.430 229 L N 4.828 126.212 121.223 0.269 0.000 2.333 229 L HA 0.804 5.144 4.340 0.001 0.000 0.269 229 L C 0.367 177.429 176.870 0.319 0.000 1.010 229 L CA -0.075 54.943 54.840 0.296 0.000 0.818 229 L CB 2.278 44.554 42.059 0.361 0.000 1.306 229 L HN 0.769 nan 8.230 nan 0.000 0.430 230 S N 1.007 116.826 115.700 0.200 0.000 2.566 230 S HA 0.755 5.226 4.470 0.001 0.000 0.298 230 S C -0.940 173.564 174.600 -0.159 0.000 1.083 230 S CA -0.773 57.485 58.200 0.096 0.000 0.978 230 S CB 2.234 65.507 63.200 0.122 0.000 1.073 230 S HN 0.505 nan 8.310 nan 0.000 0.491 231 R N 1.320 121.618 120.500 -0.337 0.000 2.515 231 R HA 0.294 4.634 4.340 0.001 0.000 0.291 231 R C -1.347 174.738 176.300 -0.358 0.000 1.046 231 R CA -0.506 55.270 56.100 -0.541 0.000 0.914 231 R CB 1.087 30.614 30.300 -1.289 0.000 1.191 231 R HN 0.457 nan 8.270 nan 0.000 0.435 232 K N 2.373 122.616 120.400 -0.263 0.000 2.448 232 K HA -0.004 4.317 4.320 0.001 0.000 0.278 232 K C 1.064 177.545 176.600 -0.198 0.000 1.009 232 K CA 0.151 56.314 56.287 -0.207 0.000 0.995 232 K CB 0.981 33.394 32.500 -0.144 0.000 0.917 232 K HN 0.670 nan 8.250 nan 0.000 0.481 233 Q N 0.923 120.628 119.800 -0.158 0.000 2.437 233 Q HA -0.116 4.224 4.340 0.001 0.000 0.210 233 Q C 1.180 177.127 176.000 -0.089 0.000 0.972 233 Q CA 1.162 56.899 55.803 -0.110 0.000 0.903 233 Q CB -0.137 28.557 28.738 -0.073 0.000 0.967 233 Q HN 0.549 nan 8.270 nan 0.000 0.486 234 N N -0.452 118.195 118.700 -0.088 0.000 2.270 234 N HA 0.145 4.886 4.740 0.001 0.000 0.198 234 N C -0.414 175.055 175.510 -0.069 0.000 1.117 234 N CA -0.099 52.912 53.050 -0.065 0.000 0.845 234 N CB 0.491 38.947 38.487 -0.051 0.000 0.980 234 N HN 0.173 nan 8.380 nan 0.000 0.486 235 A N 0.165 122.928 122.820 -0.095 0.000 2.257 235 A HA 0.755 5.076 4.320 0.001 0.000 0.290 235 A C 0.237 177.771 177.584 -0.082 0.000 1.201 235 A CA -0.436 51.545 52.037 -0.094 0.000 0.863 235 A CB -0.138 18.781 19.000 -0.134 0.000 1.256 235 A HN 0.267 nan 8.150 nan 0.000 0.506 236 A N -1.650 121.130 122.820 -0.067 0.000 2.555 236 A HA 0.445 4.765 4.320 0.001 0.000 0.233 236 A C 1.408 178.971 177.584 -0.034 0.000 1.060 236 A CA 0.828 52.842 52.037 -0.039 0.000 0.759 236 A CB -0.412 18.576 19.000 -0.020 0.000 0.995 236 A HN 1.674 nan 8.150 nan 0.000 0.506 237 K N 1.728 122.128 120.400 0.000 0.000 2.296 237 K HA 0.056 4.377 4.320 0.001 0.000 0.200 237 K C 0.779 177.473 176.600 0.157 0.000 1.048 237 K CA 1.701 58.014 56.287 0.042 0.000 0.966 237 K CB -0.247 32.254 32.500 0.002 0.000 0.754 237 K HN 0.785 nan 8.250 nan 0.000 0.466 238 K N 0.059 120.538 120.400 0.132 0.000 2.221 238 K HA 0.577 4.898 4.320 0.001 0.000 0.243 238 K C -0.552 176.187 176.600 0.232 0.000 0.968 238 K CA -0.391 56.010 56.287 0.190 0.000 0.846 238 K CB 1.970 34.517 32.500 0.077 0.000 1.141 238 K HN 0.361 nan 8.250 nan 0.000 0.434 239 S N 0.321 116.190 115.700 0.281 0.000 2.643 239 S HA 0.479 4.950 4.470 0.001 0.000 0.270 239 S C -1.541 173.179 174.600 0.200 0.000 1.166 239 S CA -1.159 57.202 58.200 0.269 0.000 0.815 239 S CB 1.515 64.969 63.200 0.424 0.000 1.139 239 S HN 0.467 nan 8.310 nan 0.000 0.472 240 K N 0.674 121.175 120.400 0.170 0.000 2.292 240 K HA 0.621 4.941 4.320 0.001 0.000 0.257 240 K C -1.212 175.492 176.600 0.173 0.000 0.940 240 K CA -0.772 55.599 56.287 0.140 0.000 0.811 240 K CB 1.488 34.040 32.500 0.087 0.000 1.120 240 K HN 0.497 nan 8.250 nan 0.000 0.428 241 I N 2.560 123.257 120.570 0.211 0.000 2.406 241 I HA 0.242 4.412 4.170 0.001 0.000 0.290 241 I C -0.301 175.961 176.117 0.242 0.000 0.999 241 I CA -0.453 60.995 61.300 0.247 0.000 1.124 241 I CB 1.810 40.017 38.000 0.345 0.000 1.289 241 I HN 0.556 nan 8.210 nan 0.000 0.441 242 T N 5.777 120.434 114.554 0.171 0.000 2.792 242 T HA 0.572 4.923 4.350 0.001 0.000 0.280 242 T C -0.188 174.598 174.700 0.144 0.000 0.990 242 T CA -0.434 61.747 62.100 0.136 0.000 0.960 242 T CB 2.026 70.935 68.868 0.069 0.000 0.939 242 T HN 0.222 nan 8.240 nan 0.000 0.439 243 V N 3.822 123.829 119.914 0.155 0.000 2.409 243 V HA 0.544 4.665 4.120 0.001 0.000 0.291 243 V C 0.007 176.173 176.094 0.121 0.000 1.020 243 V CA -0.687 61.708 62.300 0.159 0.000 0.848 243 V CB 1.913 33.832 31.823 0.161 0.000 0.990 243 V HN 0.960 nan 8.190 nan 0.000 0.430 244 T N 4.947 119.615 114.554 0.190 0.000 2.812 244 T HA 0.602 4.952 4.350 0.001 0.000 0.282 244 T C -1.207 173.739 174.700 0.411 0.000 0.990 244 T CA -0.316 61.902 62.100 0.197 0.000 0.960 244 T CB 0.801 69.741 68.868 0.120 0.000 0.948 244 T HN 0.374 nan 8.240 nan 0.000 0.438 245 Y N 2.623 123.000 120.300 0.127 0.000 2.335 245 Y HA 0.600 5.150 4.550 0.001 0.000 0.338 245 Y C 0.317 176.310 175.900 0.155 0.000 0.977 245 Y CA -1.494 56.699 58.100 0.154 0.000 1.114 245 Y CB 1.677 40.246 38.460 0.182 0.000 1.182 245 Y HN 0.576 nan 8.280 nan 0.000 0.463 246 Q N 3.650 123.613 119.800 0.271 0.000 2.379 246 Q HA 0.659 5.000 4.340 0.001 0.000 0.278 246 Q C -1.506 174.582 176.000 0.146 0.000 1.068 246 Q CA -1.151 54.762 55.803 0.182 0.000 0.816 246 Q CB 2.416 31.218 28.738 0.105 0.000 1.387 246 Q HN 0.844 nan 8.270 nan 0.000 0.413 247 R N 0.985 121.523 120.500 0.063 0.000 2.599 247 R HA 0.547 4.887 4.340 0.001 0.000 0.295 247 R C -1.108 175.089 176.300 -0.172 0.000 0.963 247 R CA -0.889 55.137 56.100 -0.122 0.000 0.883 247 R CB 2.026 32.255 30.300 -0.119 0.000 1.171 247 R HN 0.539 nan 8.270 nan 0.000 0.450 248 E N 3.924 123.950 120.200 -0.291 0.000 2.171 248 E HA 0.328 4.678 4.350 0.001 0.000 0.271 248 E C -1.090 175.277 176.600 -0.388 0.000 0.916 248 E CA -0.800 55.438 56.400 -0.272 0.000 0.774 248 E CB 1.406 30.970 29.700 -0.226 0.000 1.128 248 E HN 0.565 nan 8.360 nan 0.000 0.403 249 M N 2.970 122.326 119.600 -0.408 0.000 2.436 249 M HA 0.355 4.835 4.480 0.001 0.000 0.331 249 M C -1.112 174.816 176.300 -0.619 0.000 1.135 249 M CA -0.752 54.215 55.300 -0.555 0.000 0.987 249 M CB 1.818 34.072 32.600 -0.577 0.000 1.687 249 M HN 0.400 nan 8.290 nan 0.000 0.445 250 D N 1.275 121.225 120.400 -0.749 0.000 2.299 250 D HA 0.383 5.023 4.640 0.001 0.000 0.243 250 D C -0.820 175.372 176.300 -0.179 0.000 0.982 250 D CA -0.494 53.221 54.000 -0.476 0.000 0.924 250 D CB 1.551 42.068 40.800 -0.471 0.000 1.238 250 D HN 0.387 nan 8.370 nan 0.000 0.484 251 R N 1.983 122.558 120.500 0.125 0.000 2.215 251 R HA 0.224 4.564 4.340 0.001 0.000 0.336 251 R C -1.335 175.167 176.300 0.337 0.000 0.996 251 R CA -0.550 55.744 56.100 0.323 0.000 0.847 251 R CB 0.299 30.812 30.300 0.355 0.000 1.127 251 R HN 0.474 nan 8.270 nan 0.000 0.465 252 Y N 3.486 123.793 120.300 0.011 0.000 2.310 252 Y HA 0.298 4.848 4.550 0.001 0.000 0.326 252 Y C -0.242 175.566 175.900 -0.154 0.000 1.151 252 Y CA 0.237 58.246 58.100 -0.152 0.000 1.195 252 Y CB 1.398 39.535 38.460 -0.538 0.000 1.210 252 Y HN 0.707 nan 8.280 nan 0.000 0.483 253 T N 2.293 116.612 114.554 -0.391 0.000 2.865 253 T HA 0.650 5.000 4.350 0.001 0.000 0.294 253 T C -1.273 173.515 174.700 0.147 0.000 1.119 253 T CA -1.098 61.046 62.100 0.073 0.000 1.007 253 T CB 1.820 70.808 68.868 0.200 0.000 1.225 253 T HN 0.764 nan 8.240 nan 0.000 0.515 254 N N -0.221 118.724 118.700 0.407 0.000 2.416 254 N HA 0.741 5.482 4.740 0.001 0.000 0.276 254 N C -1.855 173.979 175.510 0.540 0.000 1.261 254 N CA -1.132 52.144 53.050 0.377 0.000 0.790 254 N CB 1.910 40.473 38.487 0.127 0.000 1.554 254 N HN 0.837 nan 8.380 nan 0.000 0.481 255 F N 0.034 120.246 119.950 0.437 0.000 2.635 255 F HA 0.450 4.977 4.527 0.001 0.000 0.314 255 F C -1.831 174.082 175.800 0.189 0.000 1.119 255 F CA -1.009 57.181 58.000 0.317 0.000 1.000 255 F CB 1.375 40.462 39.000 0.145 0.000 1.278 255 F HN 0.645 nan 8.300 nan 0.000 0.446 256 W N 8.513 129.133 121.300 -1.133 0.000 2.316 256 W HA 0.237 4.897 4.660 0.001 0.000 0.308 256 W C -0.435 175.111 176.519 -1.622 0.000 1.106 256 W CA -0.543 55.897 57.345 -1.508 0.000 1.262 256 W CB 1.322 29.799 29.460 -1.639 0.000 1.233 256 W HN 0.755 nan 8.180 nan 0.000 0.447 257 N N 3.726 121.410 118.700 -1.692 0.000 2.276 257 N HA -0.041 4.700 4.740 0.001 0.000 0.212 257 N C 0.417 175.290 175.510 -1.061 0.000 1.127 257 N CA 0.060 52.406 53.050 -1.174 0.000 0.834 257 N CB 0.412 38.498 38.487 -0.668 0.000 1.014 257 N HN 0.544 nan 8.380 nan 0.000 0.491 258 Q N -1.930 116.902 119.800 -1.612 0.000 2.676 258 Q HA -0.089 4.252 4.340 0.001 0.000 0.154 258 Q C 0.342 175.790 176.000 -0.919 0.000 0.594 258 Q CA 1.255 56.485 55.803 -0.956 0.000 1.222 258 Q CB -1.276 27.225 28.738 -0.395 0.000 1.001 258 Q HN 0.358 nan 8.270 nan 0.000 1.091 259 L N -1.148 119.364 121.223 -1.185 0.000 2.663 259 L HA 0.326 4.666 4.340 0.001 0.000 0.218 259 L C 0.749 177.183 176.870 -0.727 0.000 1.043 259 L CA 1.900 56.330 54.840 -0.684 0.000 0.876 259 L CB -0.309 41.574 42.059 -0.295 0.000 1.263 259 L HN 0.538 nan 8.230 nan 0.000 0.486 260 H N -4.660 113.815 119.070 -0.992 0.000 2.948 260 H HA 0.431 4.988 4.556 0.001 0.000 0.315 260 H C -1.634 173.450 175.328 -0.407 0.000 1.360 260 H CA -1.373 54.408 56.048 -0.445 0.000 1.125 260 H CB 0.085 29.873 29.762 0.044 0.000 1.844 260 H HN -0.137 nan 8.280 nan 0.000 0.529 261 W N 0.479 121.957 121.300 0.297 0.000 2.237 261 W HA 0.605 5.266 4.660 0.001 0.000 0.335 261 W C -0.352 176.353 176.519 0.310 0.000 1.230 261 W CA -0.401 57.093 57.345 0.248 0.000 1.253 261 W CB 0.854 30.452 29.460 0.229 0.000 1.129 261 W HN 0.398 nan 8.180 nan 0.000 0.590 262 I N 1.953 122.816 120.570 0.488 0.000 2.619 262 I HA 0.555 4.725 4.170 0.001 0.000 0.292 262 I C 0.323 176.632 176.117 0.321 0.000 1.100 262 I CA -0.869 60.661 61.300 0.383 0.000 1.043 262 I CB 1.817 40.003 38.000 0.310 0.000 1.239 262 I HN 0.496 nan 8.210 nan 0.000 0.420 263 G N 4.127 113.047 108.800 0.200 0.000 2.473 263 G HA2 0.637 4.598 3.960 0.001 0.000 0.321 263 G HA3 0.637 4.598 3.960 0.001 0.000 0.321 263 G C -1.193 173.634 174.900 -0.122 0.000 1.200 263 G CA -0.465 44.661 45.100 0.044 0.000 0.963 263 G HN 0.568 nan 8.290 nan 0.000 0.483 264 N N -0.314 118.144 118.700 -0.403 0.000 2.396 264 N HA 0.302 5.042 4.740 0.001 0.000 0.275 264 N C -1.781 173.367 175.510 -0.603 0.000 1.218 264 N CA -0.712 52.104 53.050 -0.390 0.000 0.812 264 N CB 2.604 40.930 38.487 -0.268 0.000 1.592 264 N HN 0.519 nan 8.380 nan 0.000 0.480 265 N N 0.683 119.077 118.700 -0.510 0.000 2.410 265 N HA 0.346 5.086 4.740 0.001 0.000 0.287 265 N C -1.937 173.317 175.510 -0.428 0.000 1.044 265 N CA -0.301 52.621 53.050 -0.212 0.000 0.881 265 N CB 0.743 39.350 38.487 0.201 0.000 1.405 265 N HN 0.338 nan 8.380 nan 0.000 0.490 266 Y N 2.066 122.421 120.300 0.091 0.000 2.417 266 Y HA 0.372 4.923 4.550 0.001 0.000 0.336 266 Y C 0.469 176.375 175.900 0.011 0.000 0.961 266 Y CA -0.767 57.360 58.100 0.044 0.000 1.215 266 Y CB 0.954 39.431 38.460 0.028 0.000 1.120 266 Y HN 0.185 nan 8.280 nan 0.000 0.499 267 K N 1.714 122.159 120.400 0.075 0.000 2.295 267 K HA 0.038 4.359 4.320 0.001 0.000 0.270 267 K C -0.030 176.542 176.600 -0.047 0.000 1.011 267 K CA -0.161 56.117 56.287 -0.014 0.000 0.953 267 K CB 0.305 32.797 32.500 -0.014 0.000 0.956 267 K HN 0.670 nan 8.250 nan 0.000 0.477 268 D N 1.955 122.274 120.400 -0.136 0.000 2.803 268 D HA -0.158 4.483 4.640 0.001 0.000 0.233 268 D C 0.175 176.398 176.300 -0.128 0.000 1.182 268 D CA 0.615 54.527 54.000 -0.147 0.000 0.726 268 D CB -0.362 40.382 40.800 -0.093 0.000 0.987 268 D HN 0.526 nan 8.370 nan 0.000 0.412 269 E N 0.199 120.279 120.200 -0.199 0.000 2.385 269 E HA 0.105 4.455 4.350 0.001 0.000 0.194 269 E C 0.855 177.335 176.600 -0.201 0.000 1.013 269 E CA 0.311 56.614 56.400 -0.162 0.000 0.866 269 E CB 0.191 29.809 29.700 -0.136 0.000 0.832 269 E HN 0.685 nan 8.360 nan 0.000 0.500 270 N N -0.293 118.222 118.700 -0.310 0.000 2.710 270 N HA 0.224 4.965 4.740 0.001 0.000 0.257 270 N C -1.361 174.044 175.510 -0.175 0.000 1.327 270 N CA -0.417 52.511 53.050 -0.202 0.000 0.861 270 N CB 1.581 39.929 38.487 -0.231 0.000 1.532 270 N HN -0.202 nan 8.380 nan 0.000 0.499 271 R N 0.773 121.225 120.500 -0.080 0.000 2.673 271 R HA 0.699 5.039 4.340 0.001 0.000 0.281 271 R C -1.522 174.779 176.300 0.001 0.000 0.991 271 R CA -0.827 55.239 56.100 -0.058 0.000 0.896 271 R CB 2.190 32.463 30.300 -0.045 0.000 1.201 271 R HN 0.513 nan 8.270 nan 0.000 0.457 272 A N 1.503 124.339 122.820 0.026 0.000 2.343 272 A HA 0.713 5.034 4.320 0.001 0.000 0.308 272 A C -0.876 176.772 177.584 0.107 0.000 1.092 272 A CA -0.558 51.526 52.037 0.080 0.000 0.751 272 A CB 1.813 20.878 19.000 0.109 0.000 1.203 272 A HN 0.557 nan 8.150 nan 0.000 0.452 273 T N 2.110 116.737 114.554 0.121 0.000 2.912 273 T HA 0.502 4.852 4.350 0.001 0.000 0.299 273 T C -1.169 173.644 174.700 0.188 0.000 1.052 273 T CA -0.354 61.834 62.100 0.147 0.000 0.996 273 T CB 1.211 70.134 68.868 0.091 0.000 1.070 273 T HN 0.703 nan 8.240 nan 0.000 0.465 274 H N 1.580 120.715 119.070 0.107 0.000 2.658 274 H HA 0.524 5.080 4.556 0.001 0.000 0.337 274 H C -1.335 174.020 175.328 0.046 0.000 1.009 274 H CA -0.371 55.716 56.048 0.065 0.000 1.231 274 H CB 1.354 31.149 29.762 0.056 0.000 1.508 274 H HN 0.568 nan 8.280 nan 0.000 0.517 275 T N 3.469 117.774 114.554 -0.415 0.000 2.841 275 T HA 0.331 4.682 4.350 0.001 0.000 0.283 275 T C -0.604 173.871 174.700 -0.376 0.000 1.000 275 T CA -0.809 61.129 62.100 -0.269 0.000 0.977 275 T CB 1.401 70.201 68.868 -0.114 0.000 0.979 275 T HN 0.637 nan 8.240 nan 0.000 0.446 276 S N 2.252 117.831 115.700 -0.202 0.000 2.536 276 S HA 0.797 5.267 4.470 0.001 0.000 0.287 276 S C -0.895 173.640 174.600 -0.109 0.000 1.101 276 S CA -0.911 57.173 58.200 -0.194 0.000 0.950 276 S CB 0.939 64.092 63.200 -0.079 0.000 1.056 276 S HN 0.620 nan 8.310 nan 0.000 0.481 277 I N 2.678 123.108 120.570 -0.235 0.000 2.406 277 I HA 0.424 4.594 4.170 0.001 0.000 0.290 277 I C -1.393 174.551 176.117 -0.289 0.000 0.999 277 I CA -0.740 60.485 61.300 -0.124 0.000 1.124 277 I CB 1.421 39.370 38.000 -0.085 0.000 1.289 277 I HN 0.675 nan 8.210 nan 0.000 0.441 278 Y N 3.550 123.872 120.300 0.036 0.000 2.429 278 Y HA 0.342 4.893 4.550 0.001 0.000 0.342 278 Y C 0.161 176.051 175.900 -0.017 0.000 1.004 278 Y CA -0.726 57.374 58.100 0.001 0.000 1.075 278 Y CB 1.861 40.328 38.460 0.012 0.000 1.214 278 Y HN 0.480 nan 8.280 nan 0.000 0.455 279 E N 2.361 122.617 120.200 0.093 0.000 2.146 279 E HA 0.479 4.829 4.350 0.001 0.000 0.282 279 E C -1.593 174.997 176.600 -0.017 0.000 0.989 279 E CA -0.516 55.906 56.400 0.037 0.000 0.799 279 E CB 0.923 30.623 29.700 0.000 0.000 1.088 279 E HN 0.442 nan 8.360 nan 0.000 0.397 280 V N 4.834 124.734 119.914 -0.024 0.000 2.383 280 V HA 0.107 4.228 4.120 0.001 0.000 0.275 280 V C -0.126 175.860 176.094 -0.181 0.000 1.036 280 V CA -0.605 61.589 62.300 -0.176 0.000 0.889 280 V CB 1.404 33.087 31.823 -0.233 0.000 0.985 280 V HN 0.676 nan 8.190 nan 0.000 0.459 281 D N 4.005 124.230 120.400 -0.290 0.000 2.443 281 D HA 0.180 4.821 4.640 0.001 0.000 0.221 281 D C 0.402 176.465 176.300 -0.395 0.000 1.097 281 D CA -0.446 53.415 54.000 -0.232 0.000 0.865 281 D CB 0.855 41.517 40.800 -0.231 0.000 1.034 281 D HN 0.510 nan 8.370 nan 0.000 0.511 282 W N 2.341 123.488 121.300 -0.256 0.000 2.465 282 W HA 0.008 4.668 4.660 0.002 0.000 0.268 282 W C 2.161 178.399 176.519 -0.469 0.000 1.242 282 W CA 0.241 57.416 57.345 -0.284 0.000 1.248 282 W CB 0.120 29.534 29.460 -0.077 0.000 1.118 282 W HN 0.532 nan 8.180 nan 0.000 0.587 283 E N 0.380 120.423 120.200 -0.262 0.000 2.076 283 E HA -0.138 4.212 4.350 0.001 0.000 0.190 283 E C 1.187 177.335 176.600 -0.753 0.000 0.979 283 E CA 1.195 57.362 56.400 -0.388 0.000 0.807 283 E CB -0.218 29.359 29.700 -0.204 0.000 0.761 283 E HN 0.328 nan 8.360 nan 0.000 0.454 284 N N -0.535 117.750 118.700 -0.692 0.000 2.280 284 N HA 0.017 4.757 4.740 0.001 0.000 0.192 284 N C -0.757 174.272 175.510 -0.801 0.000 1.109 284 N CA 0.190 52.844 53.050 -0.661 0.000 0.855 284 N CB 0.454 38.724 38.487 -0.361 0.000 0.974 284 N HN 0.162 nan 8.380 nan 0.000 0.482 285 H N -0.609 118.018 119.070 -0.738 0.000 2.791 285 H HA -0.134 4.422 4.556 0.001 0.000 0.302 285 H C -0.356 174.448 175.328 -0.874 0.000 1.198 285 H CA 1.261 56.583 56.048 -1.210 0.000 1.145 285 H CB -2.618 26.605 29.762 -0.898 0.000 1.385 285 H HN 0.366 nan 8.280 nan 0.000 0.409 286 T N -2.576 111.614 114.554 -0.606 0.000 2.930 286 T HA 0.749 5.100 4.350 0.001 0.000 0.290 286 T C 0.537 175.039 174.700 -0.330 0.000 1.052 286 T CA -0.343 61.560 62.100 -0.329 0.000 1.017 286 T CB 3.178 71.909 68.868 -0.228 0.000 1.137 286 T HN 0.399 nan 8.240 nan 0.000 0.511 287 V N -1.452 118.297 119.914 -0.275 0.000 2.914 287 V HA 0.879 5.000 4.120 0.001 0.000 0.314 287 V C -0.788 175.244 176.094 -0.103 0.000 1.084 287 V CA -1.116 61.002 62.300 -0.303 0.000 0.963 287 V CB 1.726 33.115 31.823 -0.723 0.000 1.025 287 V HN 1.223 nan 8.190 nan 0.000 0.432 288 K N 2.562 122.969 120.400 0.011 0.000 2.482 288 K HA 0.603 4.923 4.320 0.001 0.000 0.251 288 K C -1.537 175.095 176.600 0.053 0.000 0.936 288 K CA -0.944 55.361 56.287 0.030 0.000 0.791 288 K CB 2.231 34.712 32.500 -0.032 0.000 1.213 288 K HN 0.854 nan 8.250 nan 0.000 0.428 289 L N 6.007 127.212 121.223 -0.029 0.000 2.418 289 L HA 0.184 4.524 4.340 0.001 0.000 0.274 289 L C 0.522 177.257 176.870 -0.224 0.000 1.135 289 L CA 0.628 55.270 54.840 -0.329 0.000 0.870 289 L CB 0.361 42.253 42.059 -0.280 0.000 1.154 289 L HN 0.829 nan 8.230 nan 0.000 0.462 290 I N 2.666 123.083 120.570 -0.254 0.000 2.385 290 I HA 0.055 4.226 4.170 0.001 0.000 0.244 290 I C 0.089 176.120 176.117 -0.144 0.000 1.089 290 I CA 0.667 61.880 61.300 -0.145 0.000 1.410 290 I CB 0.075 38.013 38.000 -0.103 0.000 1.117 290 I HN 0.784 nan 8.210 nan 0.000 0.429 291 D N -1.157 119.129 120.400 -0.190 0.000 2.671 291 D HA 0.176 4.816 4.640 0.001 0.000 0.273 291 D C -0.894 175.297 176.300 -0.182 0.000 1.264 291 D CA -0.296 53.616 54.000 -0.146 0.000 0.788 291 D CB 2.388 43.132 40.800 -0.095 0.000 1.324 291 D HN -0.181 nan 8.370 nan 0.000 0.424 292 T N -0.032 114.440 114.554 -0.137 0.000 2.933 292 T HA 0.496 4.846 4.350 0.001 0.000 0.305 292 T C -1.745 172.880 174.700 -0.124 0.000 1.092 292 T CA -0.457 61.542 62.100 -0.169 0.000 1.008 292 T CB 1.335 70.138 68.868 -0.108 0.000 1.102 292 T HN 0.319 nan 8.240 nan 0.000 0.469 293 Q N 2.125 121.819 119.800 -0.178 0.000 2.331 293 Q HA 0.582 4.922 4.340 0.001 0.000 0.272 293 Q C -1.333 174.633 176.000 -0.056 0.000 1.062 293 Q CA -0.726 55.027 55.803 -0.083 0.000 0.806 293 Q CB 2.427 31.129 28.738 -0.061 0.000 1.312 293 Q HN 0.644 nan 8.270 nan 0.000 0.431 294 S N 2.020 117.752 115.700 0.054 0.000 2.532 294 S HA 0.727 5.198 4.470 0.001 0.000 0.299 294 S C -0.699 173.954 174.600 0.087 0.000 1.105 294 S CA -0.820 57.462 58.200 0.135 0.000 1.018 294 S CB 1.453 64.782 63.200 0.215 0.000 1.021 294 S HN 0.544 nan 8.310 nan 0.000 0.483 295 K N 1.396 121.847 120.400 0.087 0.000 2.556 295 K HA 0.676 4.996 4.320 0.001 0.000 0.274 295 K C -1.667 174.975 176.600 0.070 0.000 0.966 295 K CA -0.962 55.364 56.287 0.065 0.000 0.865 295 K CB 2.280 34.806 32.500 0.043 0.000 1.444 295 K HN 0.518 nan 8.250 nan 0.000 0.433 296 E N 1.340 121.577 120.200 0.061 0.000 2.349 296 E HA 0.164 4.515 4.350 0.001 0.000 0.290 296 E C -0.722 175.910 176.600 0.054 0.000 0.901 296 E CA -0.390 56.048 56.400 0.063 0.000 0.800 296 E CB 1.646 31.395 29.700 0.082 0.000 1.303 296 E HN 0.704 nan 8.360 nan 0.000 0.397 297 K N 2.040 122.466 120.400 0.044 0.000 2.262 297 K HA 0.105 4.426 4.320 0.001 0.000 0.200 297 K C 0.770 177.402 176.600 0.053 0.000 1.049 297 K CA 0.328 56.639 56.287 0.040 0.000 0.979 297 K CB 0.293 32.808 32.500 0.026 0.000 0.773 297 K HN 0.249 nan 8.250 nan 0.000 0.474 298 N N 1.153 119.899 118.700 0.077 0.000 2.711 298 N HA 0.152 4.892 4.740 0.001 0.000 0.263 298 N C -2.905 172.722 175.510 0.196 0.000 1.667 298 N CA -1.317 51.801 53.050 0.113 0.000 0.785 298 N CB 1.111 39.662 38.487 0.107 0.000 1.231 298 N HN -0.112 nan 8.380 nan 0.000 0.503 299 P HA 0.013 nan 4.420 nan 0.000 0.271 299 P C 1.103 178.446 177.300 0.071 0.000 1.244 299 P CA 0.006 63.204 63.100 0.163 0.000 0.793 299 P CB 1.010 32.769 31.700 0.098 0.000 0.984 300 M N -1.862 117.731 119.600 -0.012 0.000 7.319 300 M HA -0.289 4.192 4.480 0.001 0.000 0.312 300 M C 0.326 176.296 176.300 -0.550 0.000 0.480 300 M CA 1.773 56.952 55.300 -0.202 0.000 1.311 300 M CB -2.185 30.350 32.600 -0.108 0.000 0.421 300 M HN 0.534 nan 8.290 nan 0.000 0.740 301 S N 0.000 115.489 115.700 -0.352 0.000 2.498 301 S HA 0.000 4.471 4.470 0.001 0.000 0.327 301 S CA 0.000 57.974 58.200 -0.377 0.000 1.107 301 S CB 0.000 62.958 63.200 -0.403 0.000 0.593 301 S HN 0.000 nan 8.310 nan 0.000 0.517